CALCULATIONS OF NMR SHIELDING CONSTANTS BY UNCOUPLED DENSITY FUNCTIONAL THEORY

被引：157

作者：

MALKIN, VG

MALKINA, OL

SALAHUB, DR

机构：

[1] UNIV MONTREAL,CTR EXCELLENCE DYNAM MOLEC & INTERFACIALE,MONTREAL H3C 3J7,QUEBEC,CANADA

[2] BORESKOV INST CATALYSIS,NOVOSIBIRSK 630090,RUSSIA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(93)85608-Q

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：

Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program deMon. The approaches presented are much less time-consuming than analogous Hartree-Fock calculations. For the most part the results are in good agreement with those of the coupled Hartree-Fock IGLO (individual gauge for localized orbitals) method and with experimental data.

引用

页码：80 / 86

页数：7

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