Integrated-energy systems(IESs)are key to advancing renewable-energy utilization and addressing environmental challenges.Key components of IESs include low-carbon,economic dispatch and demand response,for maximizing r...Integrated-energy systems(IESs)are key to advancing renewable-energy utilization and addressing environmental challenges.Key components of IESs include low-carbon,economic dispatch and demand response,for maximizing renewable-energy consumption and supporting sustainable-energy systems.User participation is central to demand response;however,many users are not inclined to engage actively;therefore,the full potential of demand response remains unrealized.User satisfaction must be prioritized in demand-response assessments.This study proposed a two-stage,capacity-optimization configuration method for user-level energy systems con-sidering thermal inertia and user satisfaction.This method addresses load coordination and complementary issues within the IES and seeks to minimize the annual,total cost for determining equipment capacity configurations while introducing models for system thermal inertia and user satisfaction.Indoor heating is adjusted,for optimizing device output and load profiles,with a focus on typical,daily,economic,and environmental objectives.The studyfindings indicate that the system thermal inertia optimizes energy-system scheduling considering user satisfaction.This optimization mitigates environmental concerns and enhances clean-energy integration.展开更多
In response to the issue of determining the appropriate capacity when hybrid energy storage systems(HESS)collaborate with thermal power units(TPU)in the system’s secondary frequency regulation,a configuration method ...In response to the issue of determining the appropriate capacity when hybrid energy storage systems(HESS)collaborate with thermal power units(TPU)in the system’s secondary frequency regulation,a configuration method for HESS based on the analysis of frequency regulation demand analysis is proposed.And a corresponding simulation platform is developed.Firstly,a frequency modulation demand method for reducing the frequency modulation losses of TPU is proposed.Secondly,taking into comprehensive consideration that flywheel energy storage features rapid power response and battery energy storage has the characteristic of high energy density,a coordinated control strategy for HESS considering the self-recovery of state of charge(SOC)is put forward.Then,to measure the economic and technical performance of HESS in assisting the secondary frequency modulation of TPU,an optimized configurationmodel considering the full-life-cycle economy and frequency modulation performance of TPU and HESS system is constructed.Finally,a visual simulation platform for the combined frequency modulation of TPU and HESS is developed based on Matlab Appdesigner.Theresults of calculation examples indicate that the proposed configuration method can improve the overall economic efficiency and frequency modulation performance of TPU and HESS;The control strategy can not only prolong the service life of battery energy storage but also enhance the continuous response ability of HESS;The visual simulation platform is easy to use,and the simulation results are accurate and reliable.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
To estimate the mean value of surface soil water content rapidly,accurately,and nonintrusively,field investigations on soil electrical resistivity(SER)with the Yokogawa 324400 earth resistivity meter and the surface(0...To estimate the mean value of surface soil water content rapidly,accurately,and nonintrusively,field investigations on soil electrical resistivity(SER)with the Yokogawa 324400 earth resistivity meter and the surface(0-150 cm)soil water content(SWC)with time domain reflectometry(TDR),together with the abiotic factors including soil texture,structure. and salinity concentrations were conducted in the Mongolian pine(Pinus sylvestris var.mongolica)plantations on a sandy land.The measurement of SER was based on the 4-probe Wenner configuration method.Relationships between the values of SWC and SER were obtained based on analysis of the abiotic factors of the research site,which play a key role in affecting the soil electrical resistivity.Results indicate that the SER meter could be used to estimate the mean value of SWC in the Mongolian pine plantations on the sandy land during the growing seasons.The bulky nature of the equipment simplified the cumbersome measurements of soil water content with the general methods.It must be noted that the Wenner configuration method could only provide the mean values of the SWC,and the soil texture,structure, temperature,and solute concentrations influenced the SER and further affected the estimation of the SWC by the SER meter.Therefore,the results of this study could be applied on a sandy land during the growing seasons only.However, the SWC of other soil types also may be obtained according to the individual soil types using the procedures of this study.展开更多
An enhanced system architecture of Web-based product structure and configuration management system along with its, functions are is presented. The key techniques, such as construction of object models of product str...An enhanced system architecture of Web-based product structure and configuration management system along with its, functions are is presented. The key techniques, such as construction of object models of product structure and product configuration, hybrid approach method in product configuration management, sharing and integration of heterogeneous product data, integration with other sub-systems, are discussed too. A prototype system is developed by J2EE technology.展开更多
The Landé g factors of Ba+are very important in high-precision measurement physics.The wave functions,energy levels,and Landég factors for the 6s ^(2)S_(1/2) and 5d 2D_(3/2,5/2) states of Ba+ions were calcul...The Landé g factors of Ba+are very important in high-precision measurement physics.The wave functions,energy levels,and Landég factors for the 6s ^(2)S_(1/2) and 5d 2D_(3/2,5/2) states of Ba+ions were calculated using the multi-configuration Dirac-Hartree-Fock method and the model-quantum electrodynamics(QED)method.The contributions of the electron correlation effects and QED effects were discussed in detail.The transition energies are in excellent agreement with the experimental results,with differences of approximately 5 cm^(−1).The presently calculated g factor of 2.0024905(16)for the 6S1/2 agrees very well with the available experimental and theoretical results,with a difference at a level of 10^(−6).For the 5D_(3/2,5/2) states,the present results of 0.7993961(126)and 1.2003942(190)agree with the experimental results of 0.7993278(3)[Phys.Rev.A 541199(1996)]and 1.20036739(14)[Phys.Rev.Lett.124193001(2020)]very well,with differences at the level of 10−5.展开更多
The optimization of metamorphic mechanisms is different from that of the conventional mechanisms for its characteristics of multi-configuration. There exist complex coupled design variables and constraints in its mult...The optimization of metamorphic mechanisms is different from that of the conventional mechanisms for its characteristics of multi-configuration. There exist complex coupled design variables and constraints in its multiple different configuration optimization models. To achieve the compatible optimized results of these coupled design variables, an optimization method for metamorphic mechanisms is developed in the paper based on the principle of multidisciplinary design optimization（MDO）. Firstly, the optimization characteristics of the metamorphic mechanism are summarized distinctly by proposing the classification of design variables and constraints as well as coupling interactions among its different configuration optimization models. Further, collaborative optimization technique which is used in MDO is adopted for achieving the overall optimization performance. The whole optimization process is then proposed by constructing a two-level hierarchical scheme with global optimizer and configuration optimizer loops. The method is demonstrated by optimizing a planar five-bar metamorphic mechanism which has two configurations,and results show that it can achieve coordinated optimization results for the same parameters in different configuration optimization models.展开更多
The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a ...The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.展开更多
A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration in...A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.展开更多
In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a...In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a strongly correlated regime is investigated for quantum dots with hexagonal, square, and triangular geometries. Our numerical results reveal that the ground-state spin and the charge density distribution of the system are sensitive to the shape of the quantum dot.展开更多
The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all o...The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.展开更多
Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and ...Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.展开更多
The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabiliti...The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabilities of the ground state and low-lying excited states are determined.Then,the magic wavelengths of the magnetic sublevel 6s_(1/2,m=1/2)→5d_(3/2,m=±3/2,±1/2)and 6s_(1/2,m=1/2)→5_(d5/2,m=±5/2,±3/2,±1/2)transitions in the linearly,right-handed,and left-handed polarized light are further determined.The dependence of the magic wavelengths upon the angle between the direction of magnetic field and the direction of laser polarization is analyzed.展开更多
Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and doub...Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.展开更多
基金supported by the science and technology foundation of Guizhou province[2022]general 013the science and technology foundation of Guizhou province[2022]general 014+1 种基金the science and technology foundation of Guizhou province GCC[2022]016-1the educational technology foundation of Guizhou province[2022]043.
文摘Integrated-energy systems(IESs)are key to advancing renewable-energy utilization and addressing environmental challenges.Key components of IESs include low-carbon,economic dispatch and demand response,for maximizing renewable-energy consumption and supporting sustainable-energy systems.User participation is central to demand response;however,many users are not inclined to engage actively;therefore,the full potential of demand response remains unrealized.User satisfaction must be prioritized in demand-response assessments.This study proposed a two-stage,capacity-optimization configuration method for user-level energy systems con-sidering thermal inertia and user satisfaction.This method addresses load coordination and complementary issues within the IES and seeks to minimize the annual,total cost for determining equipment capacity configurations while introducing models for system thermal inertia and user satisfaction.Indoor heating is adjusted,for optimizing device output and load profiles,with a focus on typical,daily,economic,and environmental objectives.The studyfindings indicate that the system thermal inertia optimizes energy-system scheduling considering user satisfaction.This optimization mitigates environmental concerns and enhances clean-energy integration.
基金supported by a Key Project of the National Natural Science Foundation of China under Grant 52337004.
文摘In response to the issue of determining the appropriate capacity when hybrid energy storage systems(HESS)collaborate with thermal power units(TPU)in the system’s secondary frequency regulation,a configuration method for HESS based on the analysis of frequency regulation demand analysis is proposed.And a corresponding simulation platform is developed.Firstly,a frequency modulation demand method for reducing the frequency modulation losses of TPU is proposed.Secondly,taking into comprehensive consideration that flywheel energy storage features rapid power response and battery energy storage has the characteristic of high energy density,a coordinated control strategy for HESS considering the self-recovery of state of charge(SOC)is put forward.Then,to measure the economic and technical performance of HESS in assisting the secondary frequency modulation of TPU,an optimized configurationmodel considering the full-life-cycle economy and frequency modulation performance of TPU and HESS system is constructed.Finally,a visual simulation platform for the combined frequency modulation of TPU and HESS is developed based on Matlab Appdesigner.Theresults of calculation examples indicate that the proposed configuration method can improve the overall economic efficiency and frequency modulation performance of TPU and HESS;The control strategy can not only prolong the service life of battery energy storage but also enhance the continuous response ability of HESS;The visual simulation platform is easy to use,and the simulation results are accurate and reliable.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
基金Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences(No.KZCX3-SW-418)the 100 Talents Program of the Chinese Academy of Sciences,China.
文摘To estimate the mean value of surface soil water content rapidly,accurately,and nonintrusively,field investigations on soil electrical resistivity(SER)with the Yokogawa 324400 earth resistivity meter and the surface(0-150 cm)soil water content(SWC)with time domain reflectometry(TDR),together with the abiotic factors including soil texture,structure. and salinity concentrations were conducted in the Mongolian pine(Pinus sylvestris var.mongolica)plantations on a sandy land.The measurement of SER was based on the 4-probe Wenner configuration method.Relationships between the values of SWC and SER were obtained based on analysis of the abiotic factors of the research site,which play a key role in affecting the soil electrical resistivity.Results indicate that the SER meter could be used to estimate the mean value of SWC in the Mongolian pine plantations on the sandy land during the growing seasons.The bulky nature of the equipment simplified the cumbersome measurements of soil water content with the general methods.It must be noted that the Wenner configuration method could only provide the mean values of the SWC,and the soil texture,structure, temperature,and solute concentrations influenced the SER and further affected the estimation of the SWC by the SER meter.Therefore,the results of this study could be applied on a sandy land during the growing seasons only.However, the SWC of other soil types also may be obtained according to the individual soil types using the procedures of this study.
基金Supported by the National High-Tech. R&D Program for CIMS China (Grant No. 2001AA412180)
文摘An enhanced system architecture of Web-based product structure and configuration management system along with its, functions are is presented. The key techniques, such as construction of object models of product structure and product configuration, hybrid approach method in product configuration management, sharing and integration of heterogeneous product data, integration with other sub-systems, are discussed too. A prototype system is developed by J2EE technology.
基金supported by the National key Research and Development Program of China under Grant No.2022YFA1602500the National Natural Science Foundation of China under Grant Nos.12174316 and 1236040286,and 12404306。
文摘The Landé g factors of Ba+are very important in high-precision measurement physics.The wave functions,energy levels,and Landég factors for the 6s ^(2)S_(1/2) and 5d 2D_(3/2,5/2) states of Ba+ions were calculated using the multi-configuration Dirac-Hartree-Fock method and the model-quantum electrodynamics(QED)method.The contributions of the electron correlation effects and QED effects were discussed in detail.The transition energies are in excellent agreement with the experimental results,with differences of approximately 5 cm^(−1).The presently calculated g factor of 2.0024905(16)for the 6S1/2 agrees very well with the available experimental and theoretical results,with a difference at a level of 10^(−6).For the 5D_(3/2,5/2) states,the present results of 0.7993961(126)and 1.2003942(190)agree with the experimental results of 0.7993278(3)[Phys.Rev.A 541199(1996)]and 1.20036739(14)[Phys.Rev.Lett.124193001(2020)]very well,with differences at the level of 10−5.
基金the fundamental support of the National Natural Science Foundation of China (Nos. 51105013, 51125020)the Beijing Natural Science Foundation of China (No. 3133042)the fundamental support provided by the China Scholarship Council and the State Key Laboratory of Robotics and System (HIT)
文摘The optimization of metamorphic mechanisms is different from that of the conventional mechanisms for its characteristics of multi-configuration. There exist complex coupled design variables and constraints in its multiple different configuration optimization models. To achieve the compatible optimized results of these coupled design variables, an optimization method for metamorphic mechanisms is developed in the paper based on the principle of multidisciplinary design optimization（MDO）. Firstly, the optimization characteristics of the metamorphic mechanism are summarized distinctly by proposing the classification of design variables and constraints as well as coupling interactions among its different configuration optimization models. Further, collaborative optimization technique which is used in MDO is adopted for achieving the overall optimization performance. The whole optimization process is then proposed by constructing a two-level hierarchical scheme with global optimizer and configuration optimizer loops. The method is demonstrated by optimizing a planar five-bar metamorphic mechanism which has two configurations,and results show that it can achieve coordinated optimization results for the same parameters in different configuration optimization models.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151)
文摘The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151)China Postdoctoral Science Foundation(Grant No.2014M561957)+1 种基金the Postdoctoral Innovation Project of Shandong Province,China(Grant No.201402013)the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2014AM022)
文摘A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.
文摘In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a strongly correlated regime is investigated for quantum dots with hexagonal, square, and triangular geometries. Our numerical results reveal that the ground-state spin and the charge density distribution of the system are sensitive to the shape of the quantum dot.
基金supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 11374132)the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province,China
文摘The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.
文摘Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.
基金the National Key Research and Development Program of China(Grant No.2022YFA1602500)the National Natural Science Foundation of China(Grant Nos.12174316 and 12174268)+2 种基金the Young Teachers Scientific Research Ability Promotion Plan of Northwest Normal University(Grant No.NWNU-LKQN2020-10)the Innovative Fundamental Research Group Project of Gansu Province,China(Grant No.20JR5RA541)the Project of the Educational Commission of Guangdong Province of China(Grant No.2020KTSCX124)。
文摘The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabilities of the ground state and low-lying excited states are determined.Then,the magic wavelengths of the magnetic sublevel 6s_(1/2,m=1/2)→5d_(3/2,m=±3/2,±1/2)and 6s_(1/2,m=1/2)→5_(d5/2,m=±5/2,±3/2,±1/2)transitions in the linearly,right-handed,and left-handed polarized light are further determined.The dependence of the magic wavelengths upon the angle between the direction of magnetic field and the direction of laser polarization is analyzed.
文摘Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.
