An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster...An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2dlflg mid-bond functions [CCSD （T）/aug-cc-pV5Z-33211]. The close coupling calculation of state-to-state partial cross sections for collision of Ne with HC1 is first performed by employing the fitted interaction potential. This calculation is performed at the incident energies： 40, 60, 75 and 100 meV, separately. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic state-to-state partial cross sections are discussed in detail. Two maxima are present in the rotationally inelastic partial cross sections and they originate from different mechanisms.展开更多
A new anisotropic potential is fitted to ab initio data. The close-coupling approach is utilized to calculate state-tostate rotational excitation partial wave cross sections for elastic and inelastic collisions of He ...A new anisotropic potential is fitted to ab initio data. The close-coupling approach is utilized to calculate state-tostate rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies： 75, 100 and 200 meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number J is obtained.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant Nos 10676025 and 10574096）, the Discipline Foundation of Anqing Teachers College of China （Grant No 044-k06016000007） and the Anhui Provincial Natural Science Foundation of China （Grant No 20050610010）.
文摘An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2dlflg mid-bond functions [CCSD （T）/aug-cc-pV5Z-33211]. The close coupling calculation of state-to-state partial cross sections for collision of Ne with HC1 is first performed by employing the fitted interaction potential. This calculation is performed at the incident energies： 40, 60, 75 and 100 meV, separately. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic state-to-state partial cross sections are discussed in detail. Two maxima are present in the rotationally inelastic partial cross sections and they originate from different mechanisms.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 10574096,10676025） and the Natural Science Foundation of Education Bureau of Anhui Province, China.
文摘A new anisotropic potential is fitted to ab initio data. The close-coupling approach is utilized to calculate state-tostate rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies： 75, 100 and 200 meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number J is obtained.
