NMR SHIELDING TENSORS AND INDIRECT SPIN-SPIN COUPLING TENSORS IN HCN, HNC, CH3CN, AND CH3NC MOLECULES

被引：38

作者：

BARSZCZEWICZ, A

HELGAKER, T

JASZUNSKI, M

JORGENSEN, P

RUUD, K

机构：

[1] UNIV OSLO,DEPT CHEM,N-0315 OSLO,NORWAY

[2] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK

来源：

JOURNAL OF MAGNETIC RESONANCE SERIES A | 1995年 / 114卷 / 02期

关键词：

D O I：

10.1006/jmra.1995.1128

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The shielding and indirect spin-spin coupling tensors are calculated for HCN, HNC, CH3CN, and CH3NC, using large atomic basis sets and multiconfiguration wavefunctions that contain the most important correlation effects, The isotropic and anisotropic components of the tensors are compared with experimental data, Deviations between the calculated and experimental results appear to be largely due to vibrational and solvent effects. (C) 1995 Academic Press, Inc.

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页码：212 / 218

页数：7

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