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The symmetry of reduced density matrices. II. Spin‐free quantum chemistry and point group symmetry
Author(s) -
Klein D. J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040731
Subject(s) - symmetry (geometry) , eigenvalues and eigenvectors , symmetry operation , group (periodic table) , notation , molecular symmetry , quantum mechanics , spin (aerodynamics) , quantum chemistry , symmetry group , point group , physics , chemistry , mathematical physics , theoretical physics , mathematics , combinatorics , thermodynamics , molecule , geometry , arithmetic , supramolecular chemistry
Spin‐free quantum chemistry and spin‐free reduced density matrices derived from a ket of general permutational symmetry are discussed. Theorems concerning N ‐representability, N ,α,α‐derivability, spin selection rules, the symmetry of natural p ‐mals, and sum rules for the corresponding eigenvalues are obtained. The present formulation and notation is also used in a similar discussion concerning the point group symmetry of reduced density matrices.