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Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin
Author(s) -
Kaplan I. G.,
Rodimova O. B.
Publication year - 1973
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.560070615
Subject(s) - antisymmetric relation , atomic orbital , spin (aerodynamics) , molecular orbital , physics , matrix (chemical analysis) , spin states , quantum mechanics , chemistry , atomic physics , theoretical physics , computational chemistry , mathematical physics , molecule , thermodynamics , electron , chromatography
The expressions for matrix elements of spin‐independent operators F and G with the use of Young operators are obtained in the case of arbitrary nonorthogonalized orbital configuration, including both singly and doubly filled orbitals and corresponding to the definite value of total spin. The formulas obtained do not require a preliminary construction of linear combinations of determinants and turn into known Löwdin formulas in the particular case of fully antisymmetric spatial states.