Under the condition of frequent replacement of wind tunnel models,multiple types of wind tunnel models are fixed by a slender support sting with low stiffness damping.When excited by wind load,various models produce r...Under the condition of frequent replacement of wind tunnel models,multiple types of wind tunnel models are fixed by a slender support sting with low stiffness damping.When excited by wind load,various models produce random multi-dimensional vibration with different characteristics,which makes it impossible to obtain accurate and efficient aerodynamic data.Therefore,in order to ensure the reliable and efficient conduction of wind tunnel test,a wind-tunnel-modeladaptive vibration control method is proposed in this paper.First,the split type adaptive vibration suppression structure is designed.Second,the multi-dimensional vibration characteristic characterization method is derived and the vibration characteristic identification method of the system is designed.Then,a vibration state estimation model is established according to the identification results of vibration characteristics,and a multi-actuator cooperative control method based on vibration state estimation is constructed.Finally,a model-adaptive vibration control system is built,and vibration characteristics identification and hammer experiments are carried out for two types of typical models.The results show that the proposed model-adaptive vibration control method increases the equivalent damping ratio of pitch and yaw dimensions of the high-aspect-ratio class model by 8.19 times and 48.81 times,respectively.The equivalent damping ratio of pitch and yaw dimensions of the highslenderness-ratio class model is increased by 16.44 and 5.43 times,respectively.It provides a strong guarantee for the reliable and efficient development of multi-type wind tunnel test tasks.展开更多
We measure the rotational populations of ultracold SS Rbla3 Cs molecules in the lowest vibrational ground state by a depletion spectroscopy and quantify the molecular production rate based on the measurement of single...We measure the rotational populations of ultracold SS Rbla3 Cs molecules in the lowest vibrational ground state by a depletion spectroscopy and quantify the molecular production rate based on the measurement of single ion signal area. The SSRb133Cs molecules in the X1∑＋（v = 0） are formed from the short-range （2）^3П0＋（V = 10, J = 0） molecular state. A home-made external-cavity diode laser is used as the depletion laser to measure the rotational populations of the formed molecules. Based on the determination of single ion signal, the production rates of molecules in the J=0 and J = 2 rotational levels are derived to be 4800mole/s and 7200mole/s, respectively. The resolution and quantification of molecules in rotational states are facilitative for the manipulation of rotational quantum state of ultracold molecules.展开更多
It is widely believed that Shor＇s factoring algorithm provides a driving force to boost the quantum computing research.However, a serious obstacle to its binary implementation is the large number of quantum gates. No...It is widely believed that Shor＇s factoring algorithm provides a driving force to boost the quantum computing research.However, a serious obstacle to its binary implementation is the large number of quantum gates. Non-binary quantum computing is an efficient way to reduce the required number of elemental gates. Here, we propose optimization schemes for Shor＇s algorithm implementation and take a ternary version for factorizing 21 as an example. The optimized factorization is achieved by a two-qutrit quantum circuit, which consists of only two single qutrit gates and one ternary controlled-NOT gate. This two-qutrit quantum circuit is then encoded into the nine lower vibrational states of an ion trapped in a weakly anharmonic potential. Optimal control theory（OCT） is employed to derive the manipulation electric field for transferring the encoded states. The ternary Shor＇s algorithm can be implemented in one single step. Numerical simulation results show that the accuracy of the state transformations is about 0.9919.展开更多
A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.
We experimentally investigate the vibrational state distribution of the cations after carbon monoxide(CO)molecules are irradiated by strong laser fields.Vibrational-resolved fluorescent spectrum is observed,which can ...We experimentally investigate the vibrational state distribution of the cations after carbon monoxide(CO)molecules are irradiated by strong laser fields.Vibrational-resolved fluorescent spectrum is observed,which can be well assigned as the A^(2)Π(υ′=0-3)→X^(2)Σ+(υ″=0-3)transitions of the cations CO+,indicating the strong field ionization of the inner molecular orbital of CO.Relative distribution of vibrational states A^(2)Π(υ′=0-3)of CO+is retrieved from the measured spectrum and the Franck-Condon factors.It is found that the vibrational state distribution in strong field ionization of CO apparently deviates from the Franck-Condon-like distribution,but is in good agreement with the calculations,in which we include both the ionization rate and the overlapping between the vibrational wavefunctions of the neutral and cationic electronic states.The distribution of CO+(A^(2)Π,υ′)strongly depends on the laser intensity but is less dependent on the laser ellipticity.Analysis indicates the inter-nuclear distance-dependent ionization plays a significant role in the vibrational state distribution induced by strong field ionization of CO molecules.展开更多
Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation results indicate that the ...Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental展开更多
The vibrational state-selected population transfer from a highly vibrationally excited level to the ground level is of great importance in the preparation of ultra-cold molecules. By using the time-dependent quantum-w...The vibrational state-selected population transfer from a highly vibrationally excited level to the ground level is of great importance in the preparation of ultra-cold molecules. By using the time-dependent quantum-wave-packet method, the population transfer dynamics is investigated theoretically for the HF molecule. A double-E-type laser scheme is proposed to transfer the population from the ｜v=16〉 level to the ground vibrational level ｜v=0〉 on the ground electronic state. The scheme consists of two steps： The first step is to transfer the population from ｜v=16〉 to ｜v=7〉 via an intermediate level ｜v=11〉, and the second one is to transfer the population from ｜v=7〉 to ｜v=0〉 via ｜v=3〉. In each step, three vibrational levels form a E-type population transfer path under the action of two temporally overlapped laser pulses. The maximal population-transfer efficiency is obtained by optimizing the laser inten- sities, frequencies, and relative delays. Cases for the pulses in intuitive and counterintuitive sequences are both calculated and compared. It is found that for both cases the population can be efficiently （over 90%） transferred from the ｜v=-16〉 level to the ｜v=0〉 level.展开更多
We study the H＋CH4/CD4-＋H2/HD＋CH3/CD3 reactions using the time sliced velocity map ion imaging technique. Ion images of the CH3/CD3 products were measured by the （2＋1） resonance enhanced multi-photon ionization ...We study the H＋CH4/CD4-＋H2/HD＋CH3/CD3 reactions using the time sliced velocity map ion imaging technique. Ion images of the CH3/CD3 products were measured by the （2＋1） resonance enhanced multi-photon ionization （REMPI） detection method. Besides the CH3/CD3 products in the ground state, ion images of the vibrationally excited CH3/CD3 products were also observed at two collision energies of 0.72 and 1.06 eV. It is shown that the angular distribution of the products CH3/CD3 in vibrationally excited states gradually vary from backward scattering to sideways scattering as the collision energy increases. Compared to the CH3/CD3 products in the ground state, the CH3/CD3 products in vibrationally excited states tend to be more sideways scattered, indicating that larger impact parameters play a more important role in the vibrationally excited product channels.展开更多
Highly excited vibrational dynamics of phosphaethyne(HCP)integrable system are investigated based on its dynamic potentials.Taking into consideration the 2:1 Fermi resonance between H–C–P bending vibrational mode an...Highly excited vibrational dynamics of phosphaethyne(HCP)integrable system are investigated based on its dynamic potentials.Taking into consideration the 2:1 Fermi resonance between H–C–P bending vibrational mode and C–P stretching vibrational mode,it is found that the effects of H–C stretching vibrational mode on vibrational dynamic features of the HCP integrable system are significant and regularly vary with Polyad numbers(P number).The geometrical profiles of the dynamic potentials and the corresponding fixed points are sensitive to the variation of H–C stretching vibrational strength when P numbers are small,but are not sensitive when P numbers become larger and the corresponding threshold values become lower.The phase space trajectories of different energy levels in a designated dynamic potential(P=28)were studied and the results indicated that the dynamic potentials govern the various dynamic environments in which the vibrational states lie.Furthermore,action integrals of the energy levels contained in dynamic potential(P=28)were quantitatively analyzed and elucidated.It was determined that the dynamic environments could be identified by the numerical values of the action integrals of trajectories of phase space,which is equivalent with dynamic potentials.展开更多
The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋...The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.展开更多
Quasiclassical trajectory calculation (QCT) is used frequently for studying collisional energy transfer between highly vibrationally excited molecules and bath gases. In this paper, the QCT of the energy transfer bet...Quasiclassical trajectory calculation (QCT) is used frequently for studying collisional energy transfer between highly vibrationally excited molecules and bath gases. In this paper, the QCT of the energy transfer between highly vibrationally excited C6F6 and N2 ,O2 and ground state C6F6 were performed. The results indicate that highly vibrationally excited C6F6 transferred vibrational energy to vibrational distribution of N2, O2 and ground state C6F6, so they are V-V energy transfer. Especially it is mainly V-V resonance energy transfer between excited C6F6 and ground state C6F6, excited C6F6 transfers more vibrational energy to ground state C6F6 than to N2 and O2 . The values of QCT , -〈DEvib〉of excited C6F6 are smaller than those of experiments.展开更多
The potential energy curve （PEC） of BeF（X2Σ＋） radical is investigated by using the complete active space self-consistent field （CASSCF） method followed by the highly accurate valence internally contracted mult...The potential energy curve （PEC） of BeF（X2Σ＋） radical is investigated by using the complete active space self-consistent field （CASSCF） method followed by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach over the internuclear separation range from 0.0522 to 2.0472 nm. The PEC is fitted to the analytic Murrell-Sorbie function, which is employed to accurately determine the spectroscopic parameters. The present D0, De, Re, ωe, ωeχe, αe and Be are 6.14 eV, 6.22 eV, 0.1372 nm, 1236.12 cm-1, 9.11 cm-1, 0.0175 cm-1 and 1.4651 cm-1, respectively. These parameters have been compared with those of previous investigations reported in the literature. With PEC determined at the present level of theory, a total of 75 vibrational states have been predicted for the first time by numerically solving the radial Schrdinger equation of nuclear motion using the Numerov method. For each vibrational state, the complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined for the first time. Comparing with the available experiments and other theories, we find that the present spectroscopic parameter and molecular constant results are more accurate and complete than the previous theoretical investigations.展开更多
In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate...In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate vibrational sidebands with respect to the appropriate electronic transition.展开更多
基金supported in part by the National Natural Science Foundation of China(Nos.52475550,52305095)in part by the Key R&D Project of Liaoning Province,China(No.2023JH2/101800026)。
文摘Under the condition of frequent replacement of wind tunnel models,multiple types of wind tunnel models are fixed by a slender support sting with low stiffness damping.When excited by wind load,various models produce random multi-dimensional vibration with different characteristics,which makes it impossible to obtain accurate and efficient aerodynamic data.Therefore,in order to ensure the reliable and efficient conduction of wind tunnel test,a wind-tunnel-modeladaptive vibration control method is proposed in this paper.First,the split type adaptive vibration suppression structure is designed.Second,the multi-dimensional vibration characteristic characterization method is derived and the vibration characteristic identification method of the system is designed.Then,a vibration state estimation model is established according to the identification results of vibration characteristics,and a multi-actuator cooperative control method based on vibration state estimation is constructed.Finally,a model-adaptive vibration control system is built,and vibration characteristics identification and hammer experiments are carried out for two types of typical models.The results show that the proposed model-adaptive vibration control method increases the equivalent damping ratio of pitch and yaw dimensions of the high-aspect-ratio class model by 8.19 times and 48.81 times,respectively.The equivalent damping ratio of pitch and yaw dimensions of the highslenderness-ratio class model is increased by 16.44 and 5.43 times,respectively.It provides a strong guarantee for the reliable and efficient development of multi-type wind tunnel test tasks.
基金Supported by the National Key Research and Development Program of China under Grant No 2017YFA0304203the National Natural Science Foundation of China under Grant Nos 61675120,11434007 and 61378015+1 种基金the Program for Changjiang Scholars and Innovative Research Team in University under Grant No IRT13076the Applied Basic Research Project of Shanxi Province under Grant No 201601D202008
文摘We measure the rotational populations of ultracold SS Rbla3 Cs molecules in the lowest vibrational ground state by a depletion spectroscopy and quantify the molecular production rate based on the measurement of single ion signal area. The SSRb133Cs molecules in the X1∑＋（v = 0） are formed from the short-range （2）^3П0＋（V = 10, J = 0） molecular state. A home-made external-cavity diode laser is used as the depletion laser to measure the rotational populations of the formed molecules. Based on the determination of single ion signal, the production rates of molecules in the J=0 and J = 2 rotational levels are derived to be 4800mole/s and 7200mole/s, respectively. The resolution and quantification of molecules in rotational states are facilitative for the manipulation of rotational quantum state of ultracold molecules.
基金supported by the National Natural Science Foundation of China(Grant No.61205108)the High Performance Computing(HPC)Foundation of National University of Defense Technology,China
文摘It is widely believed that Shor＇s factoring algorithm provides a driving force to boost the quantum computing research.However, a serious obstacle to its binary implementation is the large number of quantum gates. Non-binary quantum computing is an efficient way to reduce the required number of elemental gates. Here, we propose optimization schemes for Shor＇s algorithm implementation and take a ternary version for factorizing 21 as an example. The optimized factorization is achieved by a two-qutrit quantum circuit, which consists of only two single qutrit gates and one ternary controlled-NOT gate. This two-qutrit quantum circuit is then encoded into the nine lower vibrational states of an ion trapped in a weakly anharmonic potential. Optimal control theory（OCT） is employed to derive the manipulation electric field for transferring the encoded states. The ternary Shor＇s algorithm can be implemented in one single step. Numerical simulation results show that the accuracy of the state transformations is about 0.9919.
文摘A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.
基金supported by the National Key Program forS&TResearchand Development(No.2019YFA0307700)the National Natural Science Foundation of China(No.12174148,No.12274178,and No.12074144)the Natural Science Foundation of Jilin Province(No.20240101322JC).
文摘We experimentally investigate the vibrational state distribution of the cations after carbon monoxide(CO)molecules are irradiated by strong laser fields.Vibrational-resolved fluorescent spectrum is observed,which can be well assigned as the A^(2)Π(υ′=0-3)→X^(2)Σ+(υ″=0-3)transitions of the cations CO+,indicating the strong field ionization of the inner molecular orbital of CO.Relative distribution of vibrational states A^(2)Π(υ′=0-3)of CO+is retrieved from the measured spectrum and the Franck-Condon factors.It is found that the vibrational state distribution in strong field ionization of CO apparently deviates from the Franck-Condon-like distribution,but is in good agreement with the calculations,in which we include both the ionization rate and the overlapping between the vibrational wavefunctions of the neutral and cationic electronic states.The distribution of CO+(A^(2)Π,υ′)strongly depends on the laser intensity but is less dependent on the laser ellipticity.Analysis indicates the inter-nuclear distance-dependent ionization plays a significant role in the vibrational state distribution induced by strong field ionization of CO molecules.
文摘Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental
基金Li-hang Li thanks Dr. Yin Huang for assistance. The project is supported by the Specialized Research Fund for the Doctoral Program of Higher Education （No.20130041120053）, SRF for ROCS, SEM, the Sci- ence and Technology Research Funds of the Depart- ment of Education of Liaoning Province （L2013014）, the National Magnetic Confinement Fusion Science Pro- gram （No.2013GB109005）, the Fundamental Research Funds for the Central Universities （DUT12RC（3）60）, and the NationM Natural Science Foundation of China （No.21473018, No.10974024, and No.11274056）.
文摘The vibrational state-selected population transfer from a highly vibrationally excited level to the ground level is of great importance in the preparation of ultra-cold molecules. By using the time-dependent quantum-wave-packet method, the population transfer dynamics is investigated theoretically for the HF molecule. A double-E-type laser scheme is proposed to transfer the population from the ｜v=16〉 level to the ground vibrational level ｜v=0〉 on the ground electronic state. The scheme consists of two steps： The first step is to transfer the population from ｜v=16〉 to ｜v=7〉 via an intermediate level ｜v=11〉, and the second one is to transfer the population from ｜v=7〉 to ｜v=0〉 via ｜v=3〉. In each step, three vibrational levels form a E-type population transfer path under the action of two temporally overlapped laser pulses. The maximal population-transfer efficiency is obtained by optimizing the laser inten- sities, frequencies, and relative delays. Cases for the pulses in intuitive and counterintuitive sequences are both calculated and compared. It is found that for both cases the population can be efficiently （over 90%） transferred from the ｜v=-16〉 level to the ｜v=0〉 level.
文摘We study the H＋CH4/CD4-＋H2/HD＋CH3/CD3 reactions using the time sliced velocity map ion imaging technique. Ion images of the CH3/CD3 products were measured by the （2＋1） resonance enhanced multi-photon ionization （REMPI） detection method. Besides the CH3/CD3 products in the ground state, ion images of the vibrationally excited CH3/CD3 products were also observed at two collision energies of 0.72 and 1.06 eV. It is shown that the angular distribution of the products CH3/CD3 in vibrationally excited states gradually vary from backward scattering to sideways scattering as the collision energy increases. Compared to the CH3/CD3 products in the ground state, the CH3/CD3 products in vibrationally excited states tend to be more sideways scattered, indicating that larger impact parameters play a more important role in the vibrationally excited product channels.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11505027 and 11104156)the Open Foundation of Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation(Grant No.JXMS201605)+1 种基金the Science and Technology Project of Education Department of Jiangxi Province in2016the National High Technology Research and Development Program of China(Grant No.2014AA052701)
文摘Highly excited vibrational dynamics of phosphaethyne(HCP)integrable system are investigated based on its dynamic potentials.Taking into consideration the 2:1 Fermi resonance between H–C–P bending vibrational mode and C–P stretching vibrational mode,it is found that the effects of H–C stretching vibrational mode on vibrational dynamic features of the HCP integrable system are significant and regularly vary with Polyad numbers(P number).The geometrical profiles of the dynamic potentials and the corresponding fixed points are sensitive to the variation of H–C stretching vibrational strength when P numbers are small,but are not sensitive when P numbers become larger and the corresponding threshold values become lower.The phase space trajectories of different energy levels in a designated dynamic potential(P=28)were studied and the results indicated that the dynamic potentials govern the various dynamic environments in which the vibrational states lie.Furthermore,action integrals of the energy levels contained in dynamic potential(P=28)were quantitatively analyzed and elucidated.It was determined that the dynamic environments could be identified by the numerical values of the action integrals of trajectories of phase space,which is equivalent with dynamic potentials.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039） and the Natural Science Foundation of Henan Province, China （Grant No 2006140008 and 2007140015）. Corresponding author.
文摘The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.
文摘Quasiclassical trajectory calculation (QCT) is used frequently for studying collisional energy transfer between highly vibrationally excited molecules and bath gases. In this paper, the QCT of the energy transfer between highly vibrationally excited C6F6 and N2 ,O2 and ground state C6F6 were performed. The results indicate that highly vibrationally excited C6F6 transferred vibrational energy to vibrational distribution of N2, O2 and ground state C6F6, so they are V-V energy transfer. Especially it is mainly V-V resonance energy transfer between excited C6F6 and ground state C6F6, excited C6F6 transfers more vibrational energy to ground state C6F6 than to N2 and O2 . The values of QCT , -〈DEvib〉of excited C6F6 are smaller than those of experiments.
基金Supported by the National Natural Science Foundation of China (No. 10874064)the Natural Science Foundation of Henan Province (No. 2008A140008)the Key Teachers Foundation of Henan Province (No. 2008043)
文摘The potential energy curve （PEC） of BeF（X2Σ＋） radical is investigated by using the complete active space self-consistent field （CASSCF） method followed by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach over the internuclear separation range from 0.0522 to 2.0472 nm. The PEC is fitted to the analytic Murrell-Sorbie function, which is employed to accurately determine the spectroscopic parameters. The present D0, De, Re, ωe, ωeχe, αe and Be are 6.14 eV, 6.22 eV, 0.1372 nm, 1236.12 cm-1, 9.11 cm-1, 0.0175 cm-1 and 1.4651 cm-1, respectively. These parameters have been compared with those of previous investigations reported in the literature. With PEC determined at the present level of theory, a total of 75 vibrational states have been predicted for the first time by numerically solving the radial Schrdinger equation of nuclear motion using the Numerov method. For each vibrational state, the complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined for the first time. Comparing with the available experiments and other theories, we find that the present spectroscopic parameter and molecular constant results are more accurate and complete than the previous theoretical investigations.
基金Supported by Key Program of National Natural Science Foundation of China under Grant No. 60931002National Natural Science Foundation of China under Grant No.10704001+3 种基金Anhui Provincial Natural Science Foundation under Grant No. 070412060the Major Program of the Education Department of Anhui Province under Grant No. KJ2010ZD08the Key Program of the Education Department of Anhui Province under Grant No. KJ2010A287the Personal Development Foundation of Anhui Province under Grant No. 2009Z022
文摘In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate vibrational sidebands with respect to the appropriate electronic transition.
