Calculations of magnetic properties
作者:
DavidM. Bishop,
SławomirM. Cybulski,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 80,
issue 1
页码: 199-208
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300102181
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The nuclear shielding constants and their change in the presence of an external uniform electric field are investigated for H2, N2, HF, and CO. The relevant properties are calculated analytically at the self-consistent field (SCF) level of approximation. Particular attention is paid to the choice of basis sets and gauge variance, both of which are measured by the satisfaction of certain sum rules. These calculations of electric field dependence are more accurate than those presented hitherto and, in the case of N2, are the first to be published.
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