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
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
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.
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.
