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
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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