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

• 来源期刊: 中国物理B（英文版）
• 关键词: potential energy surface inelastic partial wave cross sections close-coupling approach,Ne-HCl complex
• 年，卷（期）: 2007,（11）
• 页码范围: 3345-3351
• 页数: 7页
• 语种: 英文

摘要

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-to-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.