First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules
First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules
复制标题
许多闭壳原子或分子系统中短程斥力的一阶微扰处理
DOI：
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发表时间：
1976
期刊：
影响因子：
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通讯作者：
L. Piela
中科院分区：
文献类型：
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作者：
B. Jeziorski;M. Bulski;L. Piela
假定自由分子的波函数为行列式形式，导出了多个闭壳层分子的一级相互作用能的显式表达式。只要描述自由分子的行列式是从Hartree-Fock轨道构造的，由一阶微扰理论预测的二体、三体和四体效应与在Loewdin LCAO MO型方法框架中获得的效应密切相关。通过对三个基态氦原子系统的数值计算，说明了上述结果。（auth）
Assuming a determinantal form for the wave-functions of free molecules, explicit formula for the first-order interaction energy of many closed-shell molecules was derived. Provided that the determinants describing the free molecules are constructed from the Hartree--Fock orbitals, the two-, three-, and four-body effects predicted by the first-order perturbation theory are closely related to those which one obtains in the framework of the Loewdin LCAO MO-type approach. The results are illustrated by numerical calculations for the system of three ground-state helium atoms. (auth)