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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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