DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS

被引：30

作者：

COHEN, MJ

CHONG, DP

机构：

[1] Department of Chemistry, University of British Columbia, Vancouver, BC V6T 1Z1

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 234卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(95)00024-X

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：

Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke's new three-parameter exchange functional leads to improved agreement with experiment.

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页码：405 / 412

页数：8

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