Some Properties of First Order Density Matrices with Special Application to Many-Electron Atoms

1 May 1960

journal article
conference paper
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 32 (5) , 1522-1530
https://doi.org/10.1063/1.1730953

Abstract

Properties of the first order density matrix γ(x′ | x) of an N‐electron system are discussed, including the relation between γ(x′ | x) and the spinless first order density matrix γ(r′ | r) and those symmetry properties of the total electronic charge density γ(r) ≡ γ(r | r) which result from the corresponding properties of the total wave function with special reference to many‐electron atoms. General formulas are given for the evaluation of γ(r) of many‐electron atoms in the orbital approximation and for its decomposition into terms of different angular symmetry. These formulas are applied to all terms of the electron configurations sⁿp^m and the results collected in tables.

Keywords

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