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Article Dans Une Revue Journal of Chemical Physics Année : 2006

Simple method to obtain symmetry harmonics of point groups

Résumé

We propose a simple, self-consistent method to obtain basis functions of irreducible representations of a finite point group. Our method is based on eigenproblem formulation of a projection operator represented as a nonhomogeneous polynomial of angular momentum L. The method is shown to be more efficient than the usual numerical methods when applied to the analysis of high-order symmetry harmonics in cubic and icosahedral groups. For low-order symmetry harmonics the method provides rational coefficients of expansion in the YL,M basis.
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Dates et versions

hal-00147061 , version 1 (15-05-2007)

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Dmitri L. Boïko, Patrice Feron, Pascal Besnard. Simple method to obtain symmetry harmonics of point groups. Journal of Chemical Physics, 2006, Vol.125 (Issue 9), pp.094104. ⟨10.1063/1.2338040⟩. ⟨hal-00147061⟩
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