引用本文:
李湘柱, 张乾二. 化学子体系相互作用理论的键表方法[J]. 物理化学学报,
1990, 6(02): 151-158.
doi:
10.3866/PKU.WHXB19900206
Citation: Li Xiang-Zhu, Zhang Qian-Er. Bonded Tableau Method for Interaction Theory of Chemical Subsystems[J]. Acta Physico-Chimica Sinica, 1990, 6(02): 151-158. doi: 10.3866/PKU.WHXB19900206
Citation: Li Xiang-Zhu, Zhang Qian-Er. Bonded Tableau Method for Interaction Theory of Chemical Subsystems[J]. Acta Physico-Chimica Sinica, 1990, 6(02): 151-158. doi: 10.3866/PKU.WHXB19900206
化学子体系相互作用理论的键表方法
摘要:
本文应用作者最近提出的多电子体系键表方法研究化学子体系的相互作用理论. 提出了两种构造子体系对称性匹配分割波函数的方法, 即置换群非标准基投影算子的方法和键表耦合的方法. 在此基础上研究子体系相互作用能的计算. 应用本文的方法可在价键(VB)结构相互作用或组态相互作用(CI)水平上处理各种化学上重要的多电子体系(原子或分子)的分割及其相互作用问题, 如分子间的或分子内的基团或壳层的相互作用。
English
Bonded Tableau Method for Interaction Theory of Chemical Subsystems
Abstract:
In this paper the bonded tableau method for many-electron systems, which was recently proposed by authors, is exploited to study the chemical interactions of sub-systems. Two approaches are given for constructing symmetry adapted states of par-tition system, namely the method based on the non-standard basis projector of the permutation group and the coupling method of bonded tableaux. Based on the par-tition states, the interaction energy between two subsystems is investigated. The present method can be easily used, in valence bond (VB) structure interaction or configuration interaction (GI) level, to handle with the general problems of partition system, such as the problems of inter- or intra-molecule interaction.
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