THEORY OF MULTICENTER PARTITIONING OF MOLECULAR-ENERGIES

被引:5
作者
EWIG, CS
机构
[1] Department of Chemistry, Vanderbilt University, Nashville
关键词
D O I
10.1063/1.458299
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The theory of analyzing molecular energies, as found from ab initio computations, in terms of the contributions from specific sets of atoms or centers is discussed. It is shown that the basis-function expansion of molecular wave functions in general leads to energetic interactions involving only one- through four-center terms. For the special case of self-consistent-field energies the formulas for the energy terms are given explicitly and several numerical properties are presented, including basis-set dependence, the differences between terms that arise in chemical reactions, and the first and second derivatives of individual terms with respect to molecular deformations. Expressions are also given for the multicenter resolution of correlation energies employing second-order many-body perturbation theory. Some numerical examples of the latter are also presented. © 1990 American Institute of Physics.
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页码:6620 / 6626
页数:7
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