Nuclear magnetic shielding surfaces for CH3F, CH3Cl, and CH3Br

被引：12

作者：

Buckingham, AD

Olegario, RM

机构：

[1] Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, Lens field Road

[2] Universidade de Santa Cruz do Sul, Santa Cruz do Sul, 96815-900

来源：

MOLECULAR PHYSICS | 1997年 / 92卷 / 04期

关键词：

D O I：

10.1080/002689797170040

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：

Ab initio nuclear magnetic shielding surfaces were obtained for all nuclei for CH3F, CH3Cl and CH3Br in terms of curvilinear coordinates using an SCF-CHF/LORG procedure and moderately large basis sets to overcome the gauge dependence problem. The shielding surfaces for C, F, Cl and Br are complete up to second order and can be employed to calculate isotope and temperature effects in CH3X molecules, X = F, Cl, Br.

引用

页码：773 / 779

页数：7

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