Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

被引：13

作者：

Fernandez, B

Christiansen, O

Bludsky, O

Jorgensen, P

Mikkelsen, KV

机构：

[1] UNIV SANTIAGO DE COMPOSTELA,FAC CHEM,DEPT CHEM PHYS,E-15706 SANTIAGO,SPAIN

[2] ACAD SCI CZECH REPUBL,J HEYROVSKY INST PHYS CHEM,CR-18223 PRAGUE 8,CZECH REPUBLIC

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 02期

关键词：

D O I：

10.1063/1.470858

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 multiconfiguration self-consistent reaction field method is presented for calculating isotropic hyperfine coupling constants of solvated molecules. The solvent model is based on generalizations of Kirkwood's model for describing solvation effects. Isotropic hyperfine coupling constants are calculated for the methyl and ClO2 radicals in different solvents. (C) 1996 American Institute of Physics.

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页码：629 / 635

页数：7

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