Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (04): 289-291.doi: 10.3866/PKU.WHXB20010401

• Communication •     Next Articles

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

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