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Symmetry adapted formulation of the generalized Brillouin theorem

par Godefroid, Michel ;Liévin, Jacques ;Metz, J.-Y.
Référence International journal of quantum chemistry, 40, 2, page (243-264)
Publication Publié, 1991-08

Article révisé par les pairs

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Résumé :

The singly excited functions satisfying Brillouin theorem are expressed as linear combinations of configuration‐state functions for any spin and spatial symmetries (atomic or molecular) and for any reference wave function. The generality of the formulation is ensured by the use of the irreducible tensor method that can be adapted to any symmetry point group of interest. The expansion coefficients are simply written as products of fractional parentage coefficients, spin‐ and orbit‐recoupling coefficients, and phase factors. The formalism is illustrated for some atomic (Kh) and molecular (C∞v, C3v, and Td) configurations. Group theoretical techniques are also used to correlate the Brillouin conditions within a chain of groups. Copyright © 1991 John Wiley & Sons, Inc.