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

✍ Scribed by Thomas La Cour Jansen; Sten Rettrup; C. R. Sarma; Jaap G. Snijders; Paolo Palmieri

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
240 KB
Volume
73
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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