引用本文:
屈军艳, 李巍, 赵新生. Ar3H＋中多体势能拆分的从头计算分析[J]. 物理化学学报,
2002, 18(07): 629-632.
doi:
10.3866/PKU.WHXB20020712
Citation: Qu Jun-Yan, Li Wei, Zhao Xin-Sheng. Ab Initio Study of Dividing Mutibody Interaction into Lower Order[J]. Acta Physico-Chimica Sinica, 2002, 18(07): 629-632. doi: 10.3866/PKU.WHXB20020712
Citation: Qu Jun-Yan, Li Wei, Zhao Xin-Sheng. Ab Initio Study of Dividing Mutibody Interaction into Lower Order[J]. Acta Physico-Chimica Sinica, 2002, 18(07): 629-632. doi: 10.3866/PKU.WHXB20020712
Ar3H＋中多体势能拆分的从头计算分析
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.
English
Ab Initio Study of Dividing Mutibody Interaction into Lower Order
Abstract:
With QCISD/6311G(3df) and B3LYP/6311＋＋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 twobody, halfthreebody, and threebody interaction were used to divide the fourbody interaction along this potential curve. The best way of dividing the multibody interaction into lowerorder was discussed.
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