物理化学学报 >> 2005, Vol. 21 >> Issue (03): 250-254.doi: 10.3866/PKU.WHXB20050305

研究论文 上一篇    下一篇

He-LiH体系转动非弹性碰撞的理论研究

凤尔银; 黄武英; 董书宝; 崔执凤   

  1. 安徽师范大学物理系,芜湖 241000; 中国科学院安徽光学精密机械研究所,合肥 230031
  • 收稿日期:2004-07-13 修回日期:2004-09-29 发布日期:2005-03-15
  • 通讯作者: 凤尔银 E-mail:fengbf@mail.ahnu.edu.cn

Theoretical Studies of Rotationally Inelastic Collisions of LiH with He

FENG Er-Yin; HUANG Wu-Ying; DONG Shu-Bao; CUI Zhi-Feng   

  1. Department of Physics, Anhui Normal University, Wuhu 241000; Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei 230031
  • Received:2004-07-13 Revised:2004-09-29 Published:2005-03-15
  • Contact: FENG Er-Yin E-mail:fengbf@mail.ahnu.edu.cn

摘要: 在单双迭代耦合簇CCSD(T)势能面的基础上,运用密耦方法讨论了He-LiH体系的转动非弹性碰撞.计算结果表明,对LiH分子j=0→j′跃迁,跃迁截面主要由各向异性的短程相互作用和长程的“软”排斥共同作用的结果,未见明显的长程吸引势贡献.态-态跃迁总截面表现出振荡结构,长程“软”排斥分波只对j=0向j′=1、2、3的跃迁总截面有较大贡献,而j′≥ 4跃迁的积分截面则几乎由各向异性的短程部分贡献.

关键词: He-LiH体系, 转动非弹性碰撞, 密耦方法, 势能面

Abstract: The process of rotationally inelastic collision of He-LiH complex has been discussed with close-coupling method based on the CCSD(T) potential energy surface. State-to-state partial and integral cross sections are calculated. The partial cross sections show that the transition cross sections of j=0→j′originate from the contributions of both the anisotropic short-range interaction and the long-range “soft” repulsion, while there is no evident for the long-range attraction. The state-to-state integral cross sections display an oscillatory structure. The long-range “soft” repulsion partial cross sections have only an effect on the integral cross sections for j=0→j′=1,2,3,and the cross sections for j′≥ 4 are almost decided by the anisotropic short-range partial.

Key words: He-LiH complex, Rotationally inelastic collision, Close-coupling method, Potential energy surface