METHOD FOR SOLVING THE INTEGRAL SCHRODINGER EQUATION FOR AN ELECTRON IN A MULTICENTER COULOMBIC FIELD OF NUCLEI

被引：14

作者：

NOVOSADOV, BK

机构：

[1] Institute of Geochemistry and Analytical Chemistry, U.S.S.R. Academy of Sciences, Moscow

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 52卷 / 01期

关键词：

D O I：

10.1016/0022-2860(79)80101-5

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：

A method for solving the integral Schrödinger equation written in the Fock coordinates is given for an electron of a multi-atomic molecule. The method is reduced to matrix algebra, the matrix elements to be computed in the closed form owing to the addition and expansion theorems for the basis functions O(4). Formulae have been obtained for all the integrals resulting from the theory. The solutions to be sought have the LCAO form. © 1979.

引用

页码：119 / 133

页数：15

共 8 条

[1] ANALYTICAL EVALUATION OF MULTICENTER MOLECULAR INTEGRALS .1. 2-CENTER OVERLAP AND 2-CENTER COULOMBIC INTEGRALS OVER HYDROGENIC ORBITALS OF INTEGRAL PRINCIPAL QUANTUM NUMBER [J].