GENERAL ANALYTIC PROCEDURE FOR CALCULATING 2-CENTER INTEGRALS INVOLVING THE ONE-ELECTRON DIPOLAR COUPLING OPERATOR AND SLATER ATOMIC ORBITALS

被引：8

作者：

EDWARDS, SA ^{[1
]}

GOTTLIEB, HPW ^{[1
]}

DODDRELL, DM ^{[1
]}

机构：

[1] GRIFFITH UNIV, SCH SCI, NATHAN 4111, Qld, AUSTRALIA

来源：

MOLECULAR PHYSICS | 1979年 / 38卷 / 04期

关键词：

D O I：

10.1080/00268977900102311

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：

Analytic expressions are derived for the hybrid-type two-centre matrix elements of the one-electron dipolar coupling operator between Slater atomic orbitals. The method used is of wide applicability. The matrix elements of interest are written in terms of a generalized form of overlap integral. The overlap integrals are evaluated using the convolution theorem/contour integration technique. Computational results are discussed and times given. © 1979 Taylor & Francis Ltd.

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页码：1147 / 1164

页数：18

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