NMR spin-spin coupling constants from density functional theory with slater-type basis functions

被引：105

作者：

Dickson, RM ^{[1
]}

Ziegler, T ^{[1
]}

机构：

[1] UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 13期

关键词：

D O I：

10.1021/jp951930l

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 scheme for calculating nuclear magnetic resonance spin-spin coupling constants has been implemented in the Amsterdam density functional program system. The applicability of the frozen-core approximation is discussed, and an orbital analysis shows that the core orbitals of one of the nuclei can be significant. Results calculated with a modest Slater-type (exponential) basis set are presented. It is shown that calculations of couplings to transition-metal nuclei are feasible.

引用

收藏

页码：5286 / 5290

页数：5

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