物理化学学报 >> 2001, Vol. 17 >> Issue (04): 289-291.doi: 10.3866/PKU.WHXB20010401

通讯    下一篇

ArH势能曲线的从头计算

王胜龙;屈军艳;郭锐;赵新生   

  1. 分子动态与稳态结构国家重点实验室,北京大学物理化学研究所,北京 100871
  • 收稿日期:2001-01-05 修回日期:2001-02-14 发布日期:2001-04-15
  • 通讯作者: 赵新生 E-mail:zhaoxs@chem.pku.edu.cn

Ab Initio Potential Curve for ArH

Wang Sheng-Long;Qu Jun-Yan;Guo Rui;Zhao Xin-Sheng   

  1. State Key Laboratory of Molecular Dynamic and Stable Structures,and Institute of Physical Chemistry,Peking University,Beijing 100871
  • Received:2001-01-05 Revised:2001-02-14 Published:2001-04-15
  • Contact: Zhao Xin-Sheng E-mail:zhaoxs@chem.pku.edu.cn

关键词: ArH, 势能面, 从头计算

Abstract: The molecular parameters of ArH+ have been calculated with different quantum chemistry methods and basis sets.Based on the data from QCISD/AugccpVTZ ab initio calculation for different configurations of ArH+ and the experimental data,an accurate potential curve for ArH+ has been constructed.The molecular properties,such as dissociation energy,equilibrium bond length,and vibrational energy levels,can be accurately reproduced.

Key words: ArH, Potential energy surface, Ab initio calculation