The symmetry properties of correlated wave functions

Author: Steiner Erich  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.15, Iss.5, 1968-01, pp. : 459-468

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Abstract

The resolution of a correlated wave function Ψ about an orbital approximation Ψ 0 for any state of an N -electron system is discussed with particular reference to the symmetry conditions which the n -electron correlation functions of X n must satisfy in order that Ψ have the correct symmetry properties for the state in question. It is shown how for a closed-shell state the symmetry properties of the correlation functions are determined by those of the spin-orbital products which they replace in Ψ 0 , and how this is not in general true for an open-shell state. It is shown how the symmetry properties of an n -electron correlation function can always be uniquely defined by those of the ( N-n )-electron spin-orbital product to which it is coupled in X n , and the general symmetry conditions which the correlation functions must satisfy are derived.