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Citation: Qu Jun-Yan, Li Wei, Zhao Xin-Sheng. Ab Initio Study of Dividing Mutibody Interaction into Lower Order[J]. Acta Physico-Chimica Sinica, ;2002, 18(07): 629-632. doi: 10.3866/PKU.WHXB20020712 shu

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

1.
State Key Laboratory of Molecular Dynamic and Stable Structures, and Institute of Physical Chemistry, Peking University, Beijing　100871

Received Date: 11 December 2001
Available Online: 15 July 2002

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.
- Ar₃H^＋;Ab initio;Twobody additive;　Half threebody additive;Threebody additive
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