SOLUTION OF THE HARTREE-FOCK INTEGRAL-EQUATIONS FOR MOLECULES

被引：14

作者：

NOVOSADOV, BK

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 54卷 / JUL期

关键词：

D O I：

10.1016/0022-2860(79)80075-7

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 is proposed for a solution of the Hartree-Fock equations via a factorized projection of the integral operator kernel. It is shown that, if a solution of a one-electron Schrödinger equation involves an initial step of iterations, the LCAO structure of the solution is conserved. One- and two-electron matrix elements of the method are calculated accurately in the form of finite sums of elementary functions. © 1979.

引用

页码：269 / 286

页数：18

共 8 条

[1] 3-DIMENSIONAL CONVOLUTION OF REDUCED BESSEL FUNCTIONS AND OTHER FUNCTIONS OF PHYSICAL INTEREST [J].