Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (07): 629-632.doi: 10.3866/PKU.WHXB20020712

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Ab Initio Study of Dividing Mutibody Interaction into Lower Order

Qu Jun-Yan;Li Wei;Zhao Xin-Sheng   

  1. State Key Laboratory of Molecular Dynamic and Stable Structures, and Institute of Physical Chemistry, Peking University, Beijing 100871
  • Received:2001-12-11 Revised:2002-03-13 Published:2002-07-15
  • Contact: Zhao Xin-Sheng

Abstract: With QCISD/6311G(3df) and B3LYP/6311++G(3df, 3pd) calculations,stable structure of Ar3H+ and its vibrational frequencies were calculated. The relation and difference between Ar3H+ and Ar2H+ were discussed. A potential curve along a special coordinate was scanned. The methods of twobody, halfthreebody, and threebody interaction were used to divide the fourbody interaction along this potential curve. The best way of dividing the multibody interaction into lowerorder was discussed.

Key words: Ar3H, Ab initio, Twobody additive,  Half threebody additive, Threebody additive