To ensure the safety and efficacy of Chinese herbs,it is of great significance to conduct rapid quality detection of Chinese herbs at every link of their supply chain.Spectroscopic technology can reflect the overall c...To ensure the safety and efficacy of Chinese herbs,it is of great significance to conduct rapid quality detection of Chinese herbs at every link of their supply chain.Spectroscopic technology can reflect the overall chemical composition and structural characteristics of Chinese herbs,with the multi-component and multitarget characteristics of Chinese herbs.This review took the genus Paris as an example,and applications of spectroscopic technology with machine learning(ML)in supply chain of the genus Paris from seeds to medicinal materials were introduced.The specific contents included the confirmation of germplasm resources,identification of growth years,cultivar,geographical origin,and original processing and processing methods.The potential application of spectroscopic technology in genus Paris was pointed out,and the prospects of combining spectroscopic technology with blockchain were proposed.The summary and prospects presented in this paper will be beneficial to the quality control of the genus Paris in all links of its supply chain,so as to rationally use the genus Paris resources and ensure the safety and efficacy of medication.展开更多
Semiconductor colloidal quantum wells(CQWs)with atomic-precision layer thickness are rapidly gaining attention for next-generation optoelectronic applications due to their tunable optical and electronic properties.In ...Semiconductor colloidal quantum wells(CQWs)with atomic-precision layer thickness are rapidly gaining attention for next-generation optoelectronic applications due to their tunable optical and electronic properties.In this study,we investigate the dielectric and optical characteristics of CdSe CQWs with monolayer numbers ranging from 2 to 7,synthesized via thermal injection and atomic layer(c-ALD)deposition techniques.Through a combination of spectroscopic ellipsometry(SE)and first-principles calculations,we demonstrate the significant tunability of the bandgap,refractive index,and extinction coefficient,driven by quantum confinement effects.Our results show a decrease in bandgap from 3.1 to 2.0 eV as the layer thickness increases.Furthermore,by employing a detailed analysis of the absorption spectra,accounting for exciton localization and asymmetric broadening,we precisely capture the relationship between monolayer number and exciton binding energy.These findings offer crucial insights for optimizing CdSe CQWs in optoelectronic device design by leveraging their layer-dependent properties.展开更多
The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of thre...The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of three isomers lead to di-verse dipole moments and spectro-scopic constants.The anharmonic force field and spectroscopic con-stants of thiocarbonyl thioketen and its isomers are calculated using MP2,B3LYP,and CCSD(T)methods employing correlation consistent basis sets.Molecule structures,rotational spectroscopic constants,and fundamental frequencies are compared with the available experimental data for thiocarbonyl thioketen.Ro-vibrational interaction constants,anharmonic constants,cubic and quartic force constants are predicted for thiocarbonyl thioketen.In addition,some rotational and vibrational spectroscopic parameters are predict-ed with the same level of theory for thioacetylene,HCCSH,and thiirene,(CH)_(2)S.The predic-tions of these spectroscopic constants are expected to guide the future astronomical observa-tion and high resolution experimental work for C_(2)H_(2)S isomers.展开更多
The spectroscopic and transition properties of strontium chloride(SrCl)are investigated based on the theoretical approach of ab initio quantum chemistry.The calculation accuracy is improved by introducing Davidson cor...The spectroscopic and transition properties of strontium chloride(SrCl)are investigated based on the theoretical approach of ab initio quantum chemistry.The calculation accuracy is improved by introducing Davidson correction,core-valence correlation(CV),the scalar relativistic and spin–orbit coupling(SOC)effects.The results show that the spectroscopic constants of X^(2)S^(+)and A^(2)∏states are consistent with the experimental results.The spectroscopic and molecular constants of most highly excited electronic states are reported for the first time.The permanent dipole moment(PDMs)and the spin–orbit(SO)matrix element have a sudden change for the avoidance of crossing.The potential energy curves(PECs)of the 14 L–S states split into 30Ωstates.The splitting energy of A^(2)∏is 290.76 cm^(-1),which has a little difference from the experimental value 295.597 cm^(-1).Finally,the transition properties are given,including transition dipole moment(TDMs),Franck–Canton factor(FCFs)and radiation lifetime.It is found that the calculated radiation lifetime is in the order of 10 ns.The research will provide a theoretical reference for the feasibility of laser cooling of SrCl molecule.The dataset that supported the findings of this study is available in Science Data Bank,with the link https://www.doi.org/10.57760/sciencedb.j00113.00218.展开更多
The capacity to predict X-ray transition and K-edge energies in dense finite-temperatur plasmas with high precision is of primary importance for atomic physics of matter under extreme conditions.The dual characteristi...The capacity to predict X-ray transition and K-edge energies in dense finite-temperatur plasmas with high precision is of primary importance for atomic physics of matter under extreme conditions.The dual characteristics of bound and continuum states in dense matter are modeled by a valence-band-like structure in a generalized ion-sphere approach with states that are either bound,free,or mixed.The self-consistent combination of this model with the Dirac wave equations of multielectron bound states allows one to fully respect the Pauli principle and to take into account the exact nonlocal exchange terms.The generalized method allows very high precision without implication of calibration shifts and scaling parameters and therefore has predictive power.This leads to new insights in the analysis of various data.The simple ionization model representing the K-edge is generalized to excitation–ionization phenomena resulting in an advanced interpretation of ionization depression data in near-solid-density plasmas.The model predicts scaling relations along the isoelectronic sequences and the existence of bound M-states that are in excellent agreement with experimental data,whereas other methods have failed.The application to unexplained data from compound materials also gives good agreement without the need to invoke any additional assumptions in the generalized model,whereas other methods have lacked consistency.展开更多
[Objectives] To identify Pyrostegia venusta (Ker-Gawler.) Miers by microscope and ultraviolet spectrum. [Methods] The paraffin section, slide section and freehand section were used to make the cross section of the ste...[Objectives] To identify Pyrostegia venusta (Ker-Gawler.) Miers by microscope and ultraviolet spectrum. [Methods] The paraffin section, slide section and freehand section were used to make the cross section of the stem and leaf, and the surface of the leaf and the powder of the root, stem and leaf were made by the conventional method, which were observed under the optical microscope. Ultraviolet-visible spectrum identification was carried out according to a conventional method. [Results] The microscopic identification and ultraviolet-visible absorption characteristics of P. venusta (Ker-Gawler) Miers were described in detail. [Conclusions] This study is expected to provide a reference for the identification of P. venusta(KerGawler)Miers and the establishment of the related quality standard.展开更多
AR Aur A+B is a close binary of astrophysical interest because dissimilar surface compositions are reported between similar late B-type dwarfs.A new spectroscopic study on this system was carried out based on the dise...AR Aur A+B is a close binary of astrophysical interest because dissimilar surface compositions are reported between similar late B-type dwarfs.A new spectroscopic study on this system was carried out based on the disentangled spectra,in order to determine their atmospheric parameters and elemental abundances.The effective temperature and microturbulence(determined from the equivalent widths of Fe II lines)turned out to be(11,150 K,0.9 km s^(-1))and(10,650 K,0.1 km s^(-1))for A and B,respectively.The chemical abundances of 28 elements were then derived while taking into account the non-LTE effect for Z≤15 elements(Z:atomic number).The following trends were elucidated for[X/H](abundance of X relative to the Sun):(1)Qualitatively,[X/H]shows a rough global tendency to increase with Z,with the gradient steeper for A than for B.(2)However,considerable dispersion is involved for A,since prominently large peculiarities are seen in specific elements reflecting the characteristics of HgMn stars(e.g.,very deficient N,Al,Sc,Ni;markedly overabundant P,Mn).(3)In contrast,the Z-dependence of[X/H]for B tends to be nearly linear with only a small dispersion.These observational facts may serve as a key to understanding the critical condition for the emergence of the chemical anomaly.展开更多
As part of the LAMOST medium-resolution spectroscopic survey,the LAMOST-MRS-O is a non-time domain survey that aims to perform medium-resolution spectral observations for member stars in the open cluster areas.This su...As part of the LAMOST medium-resolution spectroscopic survey,the LAMOST-MRS-O is a non-time domain survey that aims to perform medium-resolution spectral observations for member stars in the open cluster areas.This survey plans to obtain the spectroscopic parameters such as radial velocity and metal abundances of member stars and provide data support for further study on the chemical and dynamical characteristics and evolution of open clusters in combination with Gaia data.We have completed the observations on ten open cluster fields and obtained 235184 medium-resolution spectra of 133792 stars.Based on the data analyzed of LAMOST DR11v1.1,for some clusters of particular concern,it is found that the sampling ratio of members stars with Gmag<15 mag can reach 70%,which indicates that the LAMOST-MRS-O has reached our initial design goal.展开更多
Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific c...Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific ca⁃pacity of MXene materials limit their further utilization.In this study,these issues are addressed using a heterostruc⁃ture strategy via a one-step selenization method to form Mo_(2)C@MoSe_(2).Synchrotron radiation X-ray spectroscopic and high-resolution transmission electron microscopy(HRTEM)characterizations revealed the heterostructure consisting of in-situ grown MoSe_(2)on Mo_(2)C MXene.Electrochemical tests proved the heterojunction electrode’s superior rate perfor⁃mance of 289.06 mAh·g^(-1)at a high current density of 5 A·g^(-1)and long cycling stability of 550 mAh·g^(-1)after 900 cycles at 1 A·g^(-1).This work highlights the useful X-ray spectroscopic analysis to directly elucidate the heterojunction structure,providing an effective reference method for probing heterostructures.展开更多
In the present work, a new semithiocarbazone ligand C3NH4CONHNC(CH3) C6H4OH H4L2 have been isolated and characterized by single-crystal X-ray diffraction. Compound H4L2 crystallizes in the monoclinic system space grou...In the present work, a new semithiocarbazone ligand C3NH4CONHNC(CH3) C6H4OH H4L2 have been isolated and characterized by single-crystal X-ray diffraction. Compound H4L2 crystallizes in the monoclinic system space group P21/n with a = 10.9328(9), b = 8.1700(6), c = 13.8095(11) Å, β = 93.7591(14)˚, V = 3671.57(9) Å3, Z = 16, Z’ = 2. Semithiocarbazone connected through NH···O and OH···O hydrogen bonds. In the crystal, the structure is organized in layer-like arrangements. Structural characterizations were completed by infrared and 1H, 13C{1H} spectroscopy and elemental analysis which corroborate the X-ray elucidations. In another case, this organic compound is submitted to antioxidant test. The test has been done by using Akhtar et al. methods [1] with some modifications. The tests are done with different concentration of solutions between 100 to 500 μM. The values of per cent of inhibition (5.18% - 25.90%) of the solution containing semithiocarbazone organic compound show a real difference compared to the values of the reference TROLOX. These results show that our organic ligand C3NH4CONHNC(CH3)C6H4OH is a good antioxidant compound.展开更多
The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru（II） complexes [Ru（terpy）（phen）X]＋ （terpy=2,2＇,6＇,2″-terpyridine...The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru（II） complexes [Ru（terpy）（phen）X]＋ （terpy=2,2＇,6＇,2″-terpyridine, phen=l,10-phenanthroline, and X=-C-=CH （1）, X=Cl （2）, X-CN （3）） were investigated theoretically using the density functional theory method. The ground and excited state geometries have been fully optimized at the B3LYP/LanL2DZ and UB3LYP/LanL2DZ levels, respectively. The absorption and emission spectra of the com- plexes in CHaCN solutions were calculated by time-dependent density functional theory with the PCM solvent model. The calculated bond lengths of Ru-C, Ru-N, and Ru-Cl in the ground state agree well with the corresponding experimental results. The highest occupied molecular orbital were dominantly localized on the Ru atom and monodentate X ligand for 1 and 2, Ru atom and terpy ligand for a, while the lowest unoccupied molecular orbital were π＊（terpy） type orbital. Therefore, the lowest-energy absorptions of 1 and 2 at 688 and 631 nln are attributed to a dyz （Ru）＋Tr/p（X）--π＊ （terpy） transition with MLCT/XLCT （metal-to-ligand charge transfer/X ligand to terpy ligand charge transfer） character, whereas that of 3 at 529 nm is related to a dyz （Ru）＋π（terpy）-π＊ （terpy） transition with MLCT and ILCT transition character. The calculated phosphorescence of three complexes at 1011 nm （1）, 913 nm （2）, and 838 nm （3） have similar transition properties to that of the lowest-lying absorption. It is shown that the lowest lying absorptions and emissions transition character of these Ru（II） complexes can be tuned by changing the electron-withdrawing ability of the monodentate ligand.展开更多
Formic acid （HCOOH） decomposition at Pt film electrode has been studied by electrochem- ical in situ FTIR spectroscopy under attenuated-total-reflection configuration, in order to clarify whether bridge-bonded forma...Formic acid （HCOOH） decomposition at Pt film electrode has been studied by electrochem- ical in situ FTIR spectroscopy under attenuated-total-reflection configuration, in order to clarify whether bridge-bonded formate （HCOOD） is the reactive intermediate for COad for-mation from HCOOH molecules. When switching from HCOOH-free solution to HCOOH- containing solution at constant potential （E=0.4 V vs. RHE）, we found that immediately upon solution switch COad formation rate is the highest, while surface coverage of formate is zero, then after COad formation rate decreases, while formate coverage reaches a steady state coverage quickly within ca. 1 s. Potential step experiment from E=0.75 V to 0.35 V, reveals that formate band intensity drops immediately right after the potential step, while the COad signal develops slowly with time. Both facts indicate that formate is not the reactive intermediate for formic acid dehydration to CO.展开更多
Dissolved organic matter （DOM） represents one of the most mobile and reactive organic compounds in ecosystem and plays an important role in the fate and transport of soil organic pollutants, nutrient cycling and mor...Dissolved organic matter （DOM） represents one of the most mobile and reactive organic compounds in ecosystem and plays an important role in the fate and transport of soil organic pollutants, nutrient cycling and more importantly global climate change. Electrochemical methods were first employed to evaluate DOM redox properties, and spectroscopic approaches were utilized to obtain information concerning its composition and structure. DOM was extracted from a forest soil profile with five horizons. Differential pulse voltammetry indicated that there were more redox-active moieties in the DOM from upper horizons than in that from lower horizons. Cyclic voltammetry further showed that these moieties were reversible in electron transfer. Chronoamperometry was employed to quantify the electron transfer capacity of DOM, including electron acceptor capacity and electron donor capacity, both of which decreased sharply with increasing depth. FT-IR, UV-Vis and fluorescence spectra results suggested that DOM from the upper horizons was enriched with aromatic and humic structures while that from the lower horizons was rich in aliphatic carbon, which supported the findings obtained by electrochemical approaches. Electrochemical approaches combined with spectroscopic methods were applied to evaluate the characteristics of DOM extracted along a forest soil profile. The electrochemical properties of DOM, which can be rapidly and simply obtained, provide insight into the migration and transformation of DOM along a soil profile and will aid in better understanding of the biogeochemical role of DOM in natural environments.展开更多
The basal levels of magnesium and copper in rat brain and flowering plum fruit dialysates, and the background concentration of calcium in pea dialysates have been determined with sensitive spectroscopic techniques inc...The basal levels of magnesium and copper in rat brain and flowering plum fruit dialysates, and the background concentration of calcium in pea dialysates have been determined with sensitive spectroscopic techniques including atomic absorption spectrometry and spectrophotometry based on amino G acid chlorophosphonazo. It is found that the magnesium level in flowering plum fruit dialysates is much lower than that in rat brain dialysates, indicating a considerable composition difference present between a plant dialysate and an animal one.展开更多
A large amount of wastewater containing various toxic organic contaminants is produced during coal-to-liquids process. In this study, several spectroscopic methods were used to monitor the transformation of organic po...A large amount of wastewater containing various toxic organic contaminants is produced during coal-to-liquids process. In this study, several spectroscopic methods were used to monitor the transformation of organic pollutants during an integrated chemical oxidation and biological process. The results showed that the hydrophobic acid fraction increased after Fenton oxidation, which was likely due to the production of small-molecule organic acids. Soluble microbial products were generated during biological treatment processes,which were degraded after ozonation; meanwhile, the hydrophilic base and acid components increased. Ultraviolet-visible spectroscopic analysis indicated that peaks at the absorption wavelengths of 280 and 254 nm, which are associated with aromatic substances, were detected in the raw water. The aromatic substances were gradually removed, becoming undetectable after biological aeration filter（BAF） treatment. Fourier transform infrared spectroscopy analysis revealed that the functional groups of phenols;benzene, toluene, ethylbenzene, and xylene（BTEX）; aromatic hydrocarbons; aliphatic acids;aldehydes; and esters were present in raw wastewater. The organic substances were oxidized into small molecules after Fenton treatment. Aromatic hydrocarbons were effectively removed through bioadsorption and biodegradation after BAF process.Biodegradable organic matter was reduced and finally became undetectable after anoxic–oxic treatment in combination with a membrane bioreactor. Four fluorescent components were fractionated and obtained via excitation–emission matrix parallel factor analysis（EEM-PARAFAC）. Dissolved organic matter fractionation in conjunction with EEM-PARAFAC was able to monitor more precisely the evolution of characteristic organic contaminants.展开更多
Vibrational properties of silicon nanopowders are discussed with reference to Raman spectroscopic measurements. The powders were produced in a low pressure rf plasma from the cluster induced agglomeration of positive ...Vibrational properties of silicon nanopowders are discussed with reference to Raman spectroscopic measurements. The powders were produced in a low pressure rf plasma from the cluster induced agglomeration of positive ions formed during the dissociation of silane. Influence of thermal treatment and the crystallization phenomena of the powder were studied. Raman spectroscopic measurements reveal size quantization effects for the particles as well as the existence of partially ordered regions in the apparently amorphous primary particles. The crystalline and amorphous volume fraction in the material were calculated from the relative spectraI intensities. The results obtained in these experiments are consistent with the observations from recent high resolution transmission electron microscopy studies of these powders展开更多
The oxidation behavior of three biodiesels of different origins,viz.rapeseed oil derived biodiesel,soybean oil derived biodiesel and waste oil based biodiesel,were tested on an oxidation tester.The chemical compositio...The oxidation behavior of three biodiesels of different origins,viz.rapeseed oil derived biodiesel,soybean oil derived biodiesel and waste oil based biodiesel,were tested on an oxidation tester.The chemical compositions of the biodiesels were characterized by gas chromatography.Thereafter,the structural transformation of fatty acid methyl ester(FAME)of the biodiesels was analyzed by an infrared spectrometer and an ultraviolet absorption spectrometer.The results demonstrated that the oxidation behavior of biodiesels of different origins was closely related to the composition and distribution of FAMEs.Higher concentration of unsaturated FAME with multi-double bonds exhibited poorer oxidation resistance.Furthermore,cis-trans isomerization transformation occurred in the unsaturated FAME molecules and conjugated double-bond produced during the oxidation process of biodiesel.Greater cis-trans variations corresponded to deeper oxidation degree.The higher the content of unsaturated FAME with multi-double bonds in a biodiesel,the more the conjugated double bonds was formed.展开更多
Emblic medicine is a popular natural source in the world due to its outstanding healthcare and therapeutic functions.Our preliminary results indicated that the quality of emblic medicines might have an apparent region...Emblic medicine is a popular natural source in the world due to its outstanding healthcare and therapeutic functions.Our preliminary results indicated that the quality of emblic medicines might have an apparent regional variation.A rapid and effective geographical traceability system has not been designed yet.To trace the geographical origins so that their quality can be controlled,an integrated spectroscopic strategy including spectral pretreatment,outlier diagnosis,feature selection,data fusion,and machine learning algorithm was proposed.A featured data matrix(245220)was successfully generated,and a carefully adjusted RF machine learning algorithm was utilized to develop the geographical traceability model.The results demonstrate that the proposed strategy is effective and can be generalized.Sensitivity(SEN),specificity(SPE)and accuracy(ACC)of 97.65%,99.85%and 97.63%for the calibrated set,as well as 100.00%predictive efficiency,were obtained using this spectroscopic analysis strategy.Our study has created an integrated analysis process for multiple spectral data,which can achieve a rapid,nondestructive and green quality detection for emblic medicines originating from seventeen geographical origins.展开更多
Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, ...Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, 4, 6), spontaneous transition probability, fluorescence branching ratio and radiative lifetime of each energy levels for Er^(3+) were calculated by Judd-Ofelt theory, and stimulated emission cross-section of (()~4I_(13/2))→(()~4I_(15/2)) transition was calculated by McCumber theory. The results show that fluorescence full width at half maximum and stimulated emission cross-section of Er^(3+)-doped heavy metal oxyfluoride silicate glass are broad and large, respectively. Compared with other host glasses, the gain bandwidth property of Er^(3+)-doped heavy metal oxyfluoride silicate glass is close to those of tellurite and bismuth glasses, and has advantage over those of silicate, phosphate and germante glasses.展开更多
The properties of the triplet excited state of [60]fullerene-containing cyclic sulphoxide have been investigated by time-resolved absorption spectroscopy. Transient absorption bands of [60]fullerene-containing cyclic...The properties of the triplet excited state of [60]fullerene-containing cyclic sulphoxide have been investigated by time-resolved absorption spectroscopy. Transient absorption bands of [60]fullerene-containing cyclic sulphoxide showed two decay-components, which were attributed to triplet excited states of different spin multiplicity. The properties of photoexcited states of [60]fullerene-containing cyclic sulphoxide are also reported.展开更多
基金funded by the Special Program for the Major Science and Technology Projects of Yunnan Province,China(Grant No.:202202AE090001).
文摘To ensure the safety and efficacy of Chinese herbs,it is of great significance to conduct rapid quality detection of Chinese herbs at every link of their supply chain.Spectroscopic technology can reflect the overall chemical composition and structural characteristics of Chinese herbs,with the multi-component and multitarget characteristics of Chinese herbs.This review took the genus Paris as an example,and applications of spectroscopic technology with machine learning(ML)in supply chain of the genus Paris from seeds to medicinal materials were introduced.The specific contents included the confirmation of germplasm resources,identification of growth years,cultivar,geographical origin,and original processing and processing methods.The potential application of spectroscopic technology in genus Paris was pointed out,and the prospects of combining spectroscopic technology with blockchain were proposed.The summary and prospects presented in this paper will be beneficial to the quality control of the genus Paris in all links of its supply chain,so as to rationally use the genus Paris resources and ensure the safety and efficacy of medication.
基金supported by the National Natural Science Foundation of China(62205180)the Natural Science Foundation of Shandong Province(ZR2022QF029)the Taishan Scholar Program of Shandong Province(Young Scientist).
文摘Semiconductor colloidal quantum wells(CQWs)with atomic-precision layer thickness are rapidly gaining attention for next-generation optoelectronic applications due to their tunable optical and electronic properties.In this study,we investigate the dielectric and optical characteristics of CdSe CQWs with monolayer numbers ranging from 2 to 7,synthesized via thermal injection and atomic layer(c-ALD)deposition techniques.Through a combination of spectroscopic ellipsometry(SE)and first-principles calculations,we demonstrate the significant tunability of the bandgap,refractive index,and extinction coefficient,driven by quantum confinement effects.Our results show a decrease in bandgap from 3.1 to 2.0 eV as the layer thickness increases.Furthermore,by employing a detailed analysis of the absorption spectra,accounting for exciton localization and asymmetric broadening,we precisely capture the relationship between monolayer number and exciton binding energy.These findings offer crucial insights for optimizing CdSe CQWs in optoelectronic device design by leveraging their layer-dependent properties.
基金supported by the Natural Science Foundation of Inner Mongolia(No.2020MS01023).
文摘The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of three isomers lead to di-verse dipole moments and spectro-scopic constants.The anharmonic force field and spectroscopic con-stants of thiocarbonyl thioketen and its isomers are calculated using MP2,B3LYP,and CCSD(T)methods employing correlation consistent basis sets.Molecule structures,rotational spectroscopic constants,and fundamental frequencies are compared with the available experimental data for thiocarbonyl thioketen.Ro-vibrational interaction constants,anharmonic constants,cubic and quartic force constants are predicted for thiocarbonyl thioketen.In addition,some rotational and vibrational spectroscopic parameters are predict-ed with the same level of theory for thioacetylene,HCCSH,and thiirene,(CH)_(2)S.The predic-tions of these spectroscopic constants are expected to guide the future astronomical observa-tion and high resolution experimental work for C_(2)H_(2)S isomers.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11564019,11147158,and 12464032)the Department of Education Foundation of Jiangxi Province of China(Grant No.GJJ2401520).
文摘The spectroscopic and transition properties of strontium chloride(SrCl)are investigated based on the theoretical approach of ab initio quantum chemistry.The calculation accuracy is improved by introducing Davidson correction,core-valence correlation(CV),the scalar relativistic and spin–orbit coupling(SOC)effects.The results show that the spectroscopic constants of X^(2)S^(+)and A^(2)∏states are consistent with the experimental results.The spectroscopic and molecular constants of most highly excited electronic states are reported for the first time.The permanent dipole moment(PDMs)and the spin–orbit(SO)matrix element have a sudden change for the avoidance of crossing.The potential energy curves(PECs)of the 14 L–S states split into 30Ωstates.The splitting energy of A^(2)∏is 290.76 cm^(-1),which has a little difference from the experimental value 295.597 cm^(-1).Finally,the transition properties are given,including transition dipole moment(TDMs),Franck–Canton factor(FCFs)and radiation lifetime.It is found that the calculated radiation lifetime is in the order of 10 ns.The research will provide a theoretical reference for the feasibility of laser cooling of SrCl molecule.The dataset that supported the findings of this study is available in Science Data Bank,with the link https://www.doi.org/10.57760/sciencedb.j00113.00218.
基金supported by the NSFC under Grant Nos.11374315 and 12074395the Invited Scientist Program of CNRS at Ecole Polytechnique,Palaiseau,France。
文摘The capacity to predict X-ray transition and K-edge energies in dense finite-temperatur plasmas with high precision is of primary importance for atomic physics of matter under extreme conditions.The dual characteristics of bound and continuum states in dense matter are modeled by a valence-band-like structure in a generalized ion-sphere approach with states that are either bound,free,or mixed.The self-consistent combination of this model with the Dirac wave equations of multielectron bound states allows one to fully respect the Pauli principle and to take into account the exact nonlocal exchange terms.The generalized method allows very high precision without implication of calibration shifts and scaling parameters and therefore has predictive power.This leads to new insights in the analysis of various data.The simple ionization model representing the K-edge is generalized to excitation–ionization phenomena resulting in an advanced interpretation of ionization depression data in near-solid-density plasmas.The model predicts scaling relations along the isoelectronic sequences and the existence of bound M-states that are in excellent agreement with experimental data,whereas other methods have failed.The application to unexplained data from compound materials also gives good agreement without the need to invoke any additional assumptions in the generalized model,whereas other methods have lacked consistency.
基金Supported by Scientific Research Program of Guangxi University of Chinese Medicine(P200246).
文摘[Objectives] To identify Pyrostegia venusta (Ker-Gawler.) Miers by microscope and ultraviolet spectrum. [Methods] The paraffin section, slide section and freehand section were used to make the cross section of the stem and leaf, and the surface of the leaf and the powder of the root, stem and leaf were made by the conventional method, which were observed under the optical microscope. Ultraviolet-visible spectrum identification was carried out according to a conventional method. [Results] The microscopic identification and ultraviolet-visible absorption characteristics of P. venusta (Ker-Gawler) Miers were described in detail. [Conclusions] This study is expected to provide a reference for the identification of P. venusta(KerGawler)Miers and the establishment of the related quality standard.
文摘AR Aur A+B is a close binary of astrophysical interest because dissimilar surface compositions are reported between similar late B-type dwarfs.A new spectroscopic study on this system was carried out based on the disentangled spectra,in order to determine their atmospheric parameters and elemental abundances.The effective temperature and microturbulence(determined from the equivalent widths of Fe II lines)turned out to be(11,150 K,0.9 km s^(-1))and(10,650 K,0.1 km s^(-1))for A and B,respectively.The chemical abundances of 28 elements were then derived while taking into account the non-LTE effect for Z≤15 elements(Z:atomic number).The following trends were elucidated for[X/H](abundance of X relative to the Sun):(1)Qualitatively,[X/H]shows a rough global tendency to increase with Z,with the gradient steeper for A than for B.(2)However,considerable dispersion is involved for A,since prominently large peculiarities are seen in specific elements reflecting the characteristics of HgMn stars(e.g.,very deficient N,Al,Sc,Ni;markedly overabundant P,Mn).(3)In contrast,the Z-dependence of[X/H]for B tends to be nearly linear with only a small dispersion.These observational facts may serve as a key to understanding the critical condition for the emergence of the chemical anomaly.
基金supported by the National Natural Science Foundation of China(NSFC)through grants 12090040,12090042,and 12073060the National Key R&D Program of China No.2019YFA0405501+2 种基金J.Z.acknowledges the Youth Innovation Promotion Association CASthe Science and Technology Commission of Shanghai Municipality(grant No.22dz1202400)the Program of Shanghai Academic/Technology Research Leader。
文摘As part of the LAMOST medium-resolution spectroscopic survey,the LAMOST-MRS-O is a non-time domain survey that aims to perform medium-resolution spectral observations for member stars in the open cluster areas.This survey plans to obtain the spectroscopic parameters such as radial velocity and metal abundances of member stars and provide data support for further study on the chemical and dynamical characteristics and evolution of open clusters in combination with Gaia data.We have completed the observations on ten open cluster fields and obtained 235184 medium-resolution spectra of 133792 stars.Based on the data analyzed of LAMOST DR11v1.1,for some clusters of particular concern,it is found that the sampling ratio of members stars with Gmag<15 mag can reach 70%,which indicates that the LAMOST-MRS-O has reached our initial design goal.
基金National Key Research and Development Program of China(2020YFA0405800)National Natural Science Foundation of China(12322515,U23A20121,12225508)+2 种基金Youth Innovation Promotion Association of CAS(2022457)National Postdoctoral Program for Innovative Talents(BX20230346)China Postdoctoral Science Foundation(2023M743365)。
文摘Due to their high electrical conductivity and layered structure,two dimensional MXene materials are re⁃garded as promising candidates for energy storage applications.However,the relatively low stability and specific ca⁃pacity of MXene materials limit their further utilization.In this study,these issues are addressed using a heterostruc⁃ture strategy via a one-step selenization method to form Mo_(2)C@MoSe_(2).Synchrotron radiation X-ray spectroscopic and high-resolution transmission electron microscopy(HRTEM)characterizations revealed the heterostructure consisting of in-situ grown MoSe_(2)on Mo_(2)C MXene.Electrochemical tests proved the heterojunction electrode’s superior rate perfor⁃mance of 289.06 mAh·g^(-1)at a high current density of 5 A·g^(-1)and long cycling stability of 550 mAh·g^(-1)after 900 cycles at 1 A·g^(-1).This work highlights the useful X-ray spectroscopic analysis to directly elucidate the heterojunction structure,providing an effective reference method for probing heterostructures.
文摘In the present work, a new semithiocarbazone ligand C3NH4CONHNC(CH3) C6H4OH H4L2 have been isolated and characterized by single-crystal X-ray diffraction. Compound H4L2 crystallizes in the monoclinic system space group P21/n with a = 10.9328(9), b = 8.1700(6), c = 13.8095(11) Å, β = 93.7591(14)˚, V = 3671.57(9) Å3, Z = 16, Z’ = 2. Semithiocarbazone connected through NH···O and OH···O hydrogen bonds. In the crystal, the structure is organized in layer-like arrangements. Structural characterizations were completed by infrared and 1H, 13C{1H} spectroscopy and elemental analysis which corroborate the X-ray elucidations. In another case, this organic compound is submitted to antioxidant test. The test has been done by using Akhtar et al. methods [1] with some modifications. The tests are done with different concentration of solutions between 100 to 500 μM. The values of per cent of inhibition (5.18% - 25.90%) of the solution containing semithiocarbazone organic compound show a real difference compared to the values of the reference TROLOX. These results show that our organic ligand C3NH4CONHNC(CH3)C6H4OH is a good antioxidant compound.
文摘The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru（II） complexes [Ru（terpy）（phen）X]＋ （terpy=2,2＇,6＇,2″-terpyridine, phen=l,10-phenanthroline, and X=-C-=CH （1）, X=Cl （2）, X-CN （3）） were investigated theoretically using the density functional theory method. The ground and excited state geometries have been fully optimized at the B3LYP/LanL2DZ and UB3LYP/LanL2DZ levels, respectively. The absorption and emission spectra of the com- plexes in CHaCN solutions were calculated by time-dependent density functional theory with the PCM solvent model. The calculated bond lengths of Ru-C, Ru-N, and Ru-Cl in the ground state agree well with the corresponding experimental results. The highest occupied molecular orbital were dominantly localized on the Ru atom and monodentate X ligand for 1 and 2, Ru atom and terpy ligand for a, while the lowest unoccupied molecular orbital were π＊（terpy） type orbital. Therefore, the lowest-energy absorptions of 1 and 2 at 688 and 631 nln are attributed to a dyz （Ru）＋Tr/p（X）--π＊ （terpy） transition with MLCT/XLCT （metal-to-ligand charge transfer/X ligand to terpy ligand charge transfer） character, whereas that of 3 at 529 nm is related to a dyz （Ru）＋π（terpy）-π＊ （terpy） transition with MLCT and ILCT transition character. The calculated phosphorescence of three complexes at 1011 nm （1）, 913 nm （2）, and 838 nm （3） have similar transition properties to that of the lowest-lying absorption. It is shown that the lowest lying absorptions and emissions transition character of these Ru（II） complexes can be tuned by changing the electron-withdrawing ability of the monodentate ligand.
文摘Formic acid （HCOOH） decomposition at Pt film electrode has been studied by electrochem- ical in situ FTIR spectroscopy under attenuated-total-reflection configuration, in order to clarify whether bridge-bonded formate （HCOOD） is the reactive intermediate for COad for-mation from HCOOH molecules. When switching from HCOOH-free solution to HCOOH- containing solution at constant potential （E=0.4 V vs. RHE）, we found that immediately upon solution switch COad formation rate is the highest, while surface coverage of formate is zero, then after COad formation rate decreases, while formate coverage reaches a steady state coverage quickly within ca. 1 s. Potential step experiment from E=0.75 V to 0.35 V, reveals that formate band intensity drops immediately right after the potential step, while the COad signal develops slowly with time. Both facts indicate that formate is not the reactive intermediate for formic acid dehydration to CO.
基金supported by the National Natural Science Foundation of China (No.41101211,41071157,41171205)the Foundation for Excellent Young Scientist in Guangdong Academy of Sciences (No.rcjj201101)
文摘Dissolved organic matter （DOM） represents one of the most mobile and reactive organic compounds in ecosystem and plays an important role in the fate and transport of soil organic pollutants, nutrient cycling and more importantly global climate change. Electrochemical methods were first employed to evaluate DOM redox properties, and spectroscopic approaches were utilized to obtain information concerning its composition and structure. DOM was extracted from a forest soil profile with five horizons. Differential pulse voltammetry indicated that there were more redox-active moieties in the DOM from upper horizons than in that from lower horizons. Cyclic voltammetry further showed that these moieties were reversible in electron transfer. Chronoamperometry was employed to quantify the electron transfer capacity of DOM, including electron acceptor capacity and electron donor capacity, both of which decreased sharply with increasing depth. FT-IR, UV-Vis and fluorescence spectra results suggested that DOM from the upper horizons was enriched with aromatic and humic structures while that from the lower horizons was rich in aliphatic carbon, which supported the findings obtained by electrochemical approaches. Electrochemical approaches combined with spectroscopic methods were applied to evaluate the characteristics of DOM extracted along a forest soil profile. The electrochemical properties of DOM, which can be rapidly and simply obtained, provide insight into the migration and transformation of DOM along a soil profile and will aid in better understanding of the biogeochemical role of DOM in natural environments.
文摘The basal levels of magnesium and copper in rat brain and flowering plum fruit dialysates, and the background concentration of calcium in pea dialysates have been determined with sensitive spectroscopic techniques including atomic absorption spectrometry and spectrophotometry based on amino G acid chlorophosphonazo. It is found that the magnesium level in flowering plum fruit dialysates is much lower than that in rat brain dialysates, indicating a considerable composition difference present between a plant dialysate and an animal one.
基金supported by the National Water Pollution Control and Treatment Science and Technology Major Project of China(No.2017ZX07402002)
文摘A large amount of wastewater containing various toxic organic contaminants is produced during coal-to-liquids process. In this study, several spectroscopic methods were used to monitor the transformation of organic pollutants during an integrated chemical oxidation and biological process. The results showed that the hydrophobic acid fraction increased after Fenton oxidation, which was likely due to the production of small-molecule organic acids. Soluble microbial products were generated during biological treatment processes,which were degraded after ozonation; meanwhile, the hydrophilic base and acid components increased. Ultraviolet-visible spectroscopic analysis indicated that peaks at the absorption wavelengths of 280 and 254 nm, which are associated with aromatic substances, were detected in the raw water. The aromatic substances were gradually removed, becoming undetectable after biological aeration filter（BAF） treatment. Fourier transform infrared spectroscopy analysis revealed that the functional groups of phenols;benzene, toluene, ethylbenzene, and xylene（BTEX）; aromatic hydrocarbons; aliphatic acids;aldehydes; and esters were present in raw wastewater. The organic substances were oxidized into small molecules after Fenton treatment. Aromatic hydrocarbons were effectively removed through bioadsorption and biodegradation after BAF process.Biodegradable organic matter was reduced and finally became undetectable after anoxic–oxic treatment in combination with a membrane bioreactor. Four fluorescent components were fractionated and obtained via excitation–emission matrix parallel factor analysis（EEM-PARAFAC）. Dissolved organic matter fractionation in conjunction with EEM-PARAFAC was able to monitor more precisely the evolution of characteristic organic contaminants.
文摘Vibrational properties of silicon nanopowders are discussed with reference to Raman spectroscopic measurements. The powders were produced in a low pressure rf plasma from the cluster induced agglomeration of positive ions formed during the dissociation of silane. Influence of thermal treatment and the crystallization phenomena of the powder were studied. Raman spectroscopic measurements reveal size quantization effects for the particles as well as the existence of partially ordered regions in the apparently amorphous primary particles. The crystalline and amorphous volume fraction in the material were calculated from the relative spectraI intensities. The results obtained in these experiments are consistent with the observations from recent high resolution transmission electron microscopy studies of these powders
基金the financial support from the National Natual Science Foundation of China(No.51375491)the Natural Science Foundation of Chongqing(Project No.2011JJA90020)the Science Foundation for Young Teachers of Logistical Engineering University
文摘The oxidation behavior of three biodiesels of different origins,viz.rapeseed oil derived biodiesel,soybean oil derived biodiesel and waste oil based biodiesel,were tested on an oxidation tester.The chemical compositions of the biodiesels were characterized by gas chromatography.Thereafter,the structural transformation of fatty acid methyl ester(FAME)of the biodiesels was analyzed by an infrared spectrometer and an ultraviolet absorption spectrometer.The results demonstrated that the oxidation behavior of biodiesels of different origins was closely related to the composition and distribution of FAMEs.Higher concentration of unsaturated FAME with multi-double bonds exhibited poorer oxidation resistance.Furthermore,cis-trans isomerization transformation occurred in the unsaturated FAME molecules and conjugated double-bond produced during the oxidation process of biodiesel.Greater cis-trans variations corresponded to deeper oxidation degree.The higher the content of unsaturated FAME with multi-double bonds in a biodiesel,the more the conjugated double bonds was formed.
基金This work is financially supported by the National Wild Plant Germplasm Resources Infrastructure which is the follow-up work of a project called Standardization and Community for the Collection and Preservation of Important Wild Plant Germplasm Resources(2005DKA21006).
文摘Emblic medicine is a popular natural source in the world due to its outstanding healthcare and therapeutic functions.Our preliminary results indicated that the quality of emblic medicines might have an apparent regional variation.A rapid and effective geographical traceability system has not been designed yet.To trace the geographical origins so that their quality can be controlled,an integrated spectroscopic strategy including spectral pretreatment,outlier diagnosis,feature selection,data fusion,and machine learning algorithm was proposed.A featured data matrix(245220)was successfully generated,and a carefully adjusted RF machine learning algorithm was utilized to develop the geographical traceability model.The results demonstrate that the proposed strategy is effective and can be generalized.Sensitivity(SEN),specificity(SPE)and accuracy(ACC)of 97.65%,99.85%and 97.63%for the calibrated set,as well as 100.00%predictive efficiency,were obtained using this spectroscopic analysis strategy.Our study has created an integrated analysis process for multiple spectral data,which can achieve a rapid,nondestructive and green quality detection for emblic medicines originating from seventeen geographical origins.
文摘Er^(3+)-doped heavy metal oxyfluoride silicate glass was fabricated and characterized, and the absorption spectrum and fluorescence spectrum of the glass were studied. The Judd-Ofelt intensity parameters Ω_t (t =2, 4, 6), spontaneous transition probability, fluorescence branching ratio and radiative lifetime of each energy levels for Er^(3+) were calculated by Judd-Ofelt theory, and stimulated emission cross-section of (()~4I_(13/2))→(()~4I_(15/2)) transition was calculated by McCumber theory. The results show that fluorescence full width at half maximum and stimulated emission cross-section of Er^(3+)-doped heavy metal oxyfluoride silicate glass are broad and large, respectively. Compared with other host glasses, the gain bandwidth property of Er^(3+)-doped heavy metal oxyfluoride silicate glass is close to those of tellurite and bismuth glasses, and has advantage over those of silicate, phosphate and germante glasses.
文摘The properties of the triplet excited state of [60]fullerene-containing cyclic sulphoxide have been investigated by time-resolved absorption spectroscopy. Transient absorption bands of [60]fullerene-containing cyclic sulphoxide showed two decay-components, which were attributed to triplet excited states of different spin multiplicity. The properties of photoexcited states of [60]fullerene-containing cyclic sulphoxide are also reported.
