INDIRECT NUCLEAR-SPIN SPIN COUPLING-CONSTANTS FROM MULTICONFIGURATION LINEAR RESPONSE THEORY

被引：154

作者：

VAHTRAS, O

AGREN, H

JORGENSEN, P

JENSEN, HJA

PADKJAER, SB

HELGAKER, T

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK

[2] UNIV OSLO,DEPT CHEM,N-0315 OSLO 3,NORWAY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 08期

关键词：

D O I：

10.1063/1.462654

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：

We have used multiconfiguration self-consistent-field theory to determine indirect nuclear spin-spin coupling constants. The Fermi contact, spin dipole, and paramagnetic spin-orbit contributions are evaluated as multiconfiguration linear response functions at zero frequency and the diamagnetic spin-orbit contribution as an average value of the multiconfiguration contributions can be recovered in relatively small complete active space (CAS) reference state calculations.

引用

页码：6120 / 6125

页数：6

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