物理化学学报 >> 2002, Vol. 18 >> Issue (07): 629-632.doi: 10.3866/PKU.WHXB20020712

研究论文 上一篇    下一篇

Ar3H＋中多体势能拆分的从头计算分析

屈军艳;李巍;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:2001-12-11 修回日期:2002-03-13 发布日期:2002-07-15
  • 通讯作者: 赵新生 E-mail:zhaosx@chem.pku.edu.cn

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 E-mail:zhaosx@chem.pku.edu.cn

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摘要： 使用从头算的方法计算了Ar3H＋的稳定构型及红外振动基频，并与Ar2H＋的稳定结构及红外振动频率作了对比，讨论了二者之间的联系与差别.对Ar3H＋一个特殊构型下的势能线作了扫描，在此势能线下将Ar3H＋的四体势能拆解为两体，半三体及三体势能的加和，初步探讨了高阶势能分解为低阶势能的最佳途径.

关键词: Ar3H＋, 从头计算, 两体加和, 半三体加和, 三体加和

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