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Unified treatment of two‐electron integrals. II. One‐center, electron repulsion, spin‐spin and spin‐orbit integrals containing r ij
Author(s) -
Matcha Robert L.,
Milleur Mac B.
Publication year - 1974
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.560080502
Subject(s) - spin (aerodynamics) , electron , wave function , center (category theory) , physics , computation , mathematical physics , quantum mechanics , orbit (dynamics) , slater integrals , mathematics , chemistry , crystallography , algorithm , engineering , thermodynamics , aerospace engineering
General formulas are obtained for evaluating a basic type of one‐center two‐electron integral which arises in the computation of expectation values of spin‐spin and spin‐orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of products of Slater functions and powers (not necessarily integer) of the interelectronic coordinate r ij .