CALCULATION OF HYPERFINE COUPLING-CONSTANTS OF RADICALS BY DENSITY-FUNCTIONAL THEORY

被引：39

作者：

ISHII, N ^{[1
]}

SHIMIZU, T ^{[1
]}

机构：

[1] KANAZAWA UNIV, DEPT ELECTR, KANAZAWA, ISHIKAWA 920, JAPAN

来源：

PHYSICAL REVIEW A | 1993年 / 48卷 / 02期

关键词：

D O I：

10.1103/PhysRevA.48.1691

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Hyperfine coupling constants for small radicals have been calculated using the density-functional theory with a gradient-corrected (GC) local-spin-density approximation (LSDA). The agreement between the calculated and observed results is fairly good. The GC-LSDA is essential to calculate the isotropic hyperfine coupling constants for pi radicals. For sigma radicals, the simple LSDA also leads to relatively good results.

引用

页码：1691 / 1694

页数：4

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