Molecular point group adaptation of spin–free configurations

✍ Scribed by S. Rettrup; C. R. Sarma; J. P. Dahl

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 961 KB
• Volume: 22
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560220113

✦ Synopsis

Abstract

Symmetry adaptation of spin–free multishell electron configurations in molecules to general non‐Abelian point groups has been carried out. Using the basis spanning the irreducible representation [2^N/2−S^, 1^2__S__^, 0^n−N/2−S^] of the unitary group U(n) as primitives, the Wigner operators for point groups were applied to generate the required basis. In the process it was found that the segments of the Weyl tableaux could be handled individually. Using this and the matric algebra of permutation group a viable procedure has been developed for point groups adaptation. A program based on the procedure has been generated and implemented.