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On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis

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Title On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis
 
Creator JANSEN, TL
RETTRUP, S
SARMA, CR
SNIJDERS, JG
PALMIERI, P
 
Subject symmetrical group-approach
unitary-group approach
relativistic ci
configuration-interaction
dependent operators
general formalism
 
Description In the present article, we outline a simple scheme for generating configuration interaction matrix elements for spin-orbit interactions in molecules. The procedure leads to a close parallelism with spin-free permutation-group approaches. Unitary shift operators were successfully used on the orbital space to generate the matching permutations necessary to evaluate the required matrix elements. The procedure is adequately illustrated using examples. (C) 1999 , Inc.
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-16T11:03:04Z
2011-12-26T12:54:54Z
2011-12-27T05:43:18Z
2011-08-16T11:03:04Z
2011-12-26T12:54:54Z
2011-12-27T05:43:18Z
1999
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 73(1), 23-27
0020-7608
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9481
http://hdl.handle.net/10054/9481
 
Language en