CALCULATION OF HYPERFINE COUPLING-CONSTANTS USING 2ND ORDER DOUBLE PERTURBATION-THEORY AND THE CONFIGURATION INTERACTION METHOD

被引：18

作者：

BURTON, B

CLAXTON, TA

ELLINGER, Y

机构：

[1] Department of Chemistry, The University, Leicester

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1979年 / 17卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(79)90066-3

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

First and second order double perturbation theory using the Epstein-Nesbet partition was used to calculate hyperfine coupling constants for H2NO. The results are compared with configuration interaction calculations with all single, double and some triple excitations. © 1979.

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页码：27 / 30

页数：4

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