On the variational calculation of the diamagnetic susceptibility and nuclear magnetic shielding in molecules
作者:
A.K. Raychaudhuri,
S.K. Sinha,
期刊:
Molecular Physics
(Taylor Available online 1964)
卷期:
Volume 7,
issue 5
页码: 473-476
ISSN:0026-8976
年代: 1964
DOI:10.1080/00268976300101251
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A gauge-variation method has been used to formulate expressions for the diamagnetic susceptibility and nuclear magnetic shielding in molecules entirely in terms of the ground state wave-function. The inaccuracy of the total value thus calculated is commented on, together with the equivalence of this method to Hasse-type variational calculations. McConnell's long-range approximation and Rebane's work have been discussed in the light of the present work.
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