The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

doi:10.1088/1009-1963/16/11/034

中国物理B ›› 2007, Vol. 16 ›› Issue (11): 3345-3351.doi: 10.1088/1009-1963/16/11/034

The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

余春日, 史守华, 汪荣凯, 杨向东

出版日期:2007-11-20 发布日期:2007-11-20

The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

Yu Chun-Ri(余春日)^a)b)d)^†, Shi Shou-Hua(史守华)^b), Wang Rong-Kai(汪荣凯)^c)d), and Yang Xiang-Dong(杨向东)^d)^‡

^aSchool of Physics & Electric Engineering, Anqing Teachers College, Anqing 246011, China; ^bSchool of Physics and Materials Science, Anhui University, Hefei 230039, China; ^cSchool of Science, Guizhou Normal University, Guiyang 550001, China; ^dInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Online:2007-11-20 Published:2007-11-20

摘要/Abstract

Abstract: An interaction potential of the Ne--HCl 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 3s3p2d1f1g mid-bond functions [CCSD (T) /aug-cc-pV5Z-33211]. The close coupling calculation of state- o-state partial cross sections for collision of Ne with HCl 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.

Key words: potential energy surface, inelastic partial wave cross sections, close-coupling approach, Ne–HCl complex

中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

34.20.-b

31.15.A- (Ab initio calculations) 31.15.bw (Coupled-cluster theory) 34.20.Gj (Intermolecular and atom-molecule potentials and forces) 33.15.Hp (Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)) 34.50.Ez (Rotational and vibrational energy transfer)

余春日, 史守华, 汪荣凯, 杨向东. The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections[J]. 中国物理B, 2007, 16(11): 3345-3351.

Yu Chun-Ri(余春日), Shi Shou-Hua(史守华), Wang Rong-Kai(汪荣凯), and Yang Xiang-Dong(杨向东). The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections[J]. Chinese Physics, 2007, 16(11): 3345-3351.

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The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

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