This is the third and final article in a series directed toward the Ε½ . Ε½ . evaluation of the U 2 n generator matrix elements MEs in a multishell spinrorbit basis. Such a basis is required for many-electron systems possessing a partitioned orbital space and where spin-dependence is important. The a
Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin
β Scribed by I. G. Kaplan; O. B. Rodimova
- Publisher
- John Wiley and Sons
- Year
- 1973
- Tongue
- English
- Weight
- 758 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
Abstract
The expressions for matrix elements of spinβindependent operators F and G with the use of Young operators are obtained in the case of arbitrary nonorthogonalized orbital configuration, including both singly and doubly filled orbitals and corresponding to the definite value of total spin. The formulas obtained do not require a preliminary construction of linear combinations of determinants and turn into known LΓΆwdin formulas in the particular case of fully antisymmetric spatial states.
π SIMILAR VOLUMES
In the present article, we outline a simple scheme for generating configuration interaction matrix elements for spinαorbit 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