Premium
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom