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Effect of electron correlation on the spin—spin interaction in many‐electron atomic systems
Author(s) -
Jankowski K.,
Malli Gulzari,
Maysilles J. H.
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.560050873
Subject(s) - electron , electronic correlation , hamiltonian (control theory) , core electron , spin (aerodynamics) , physics , atomic physics , fock space , quantum mechanics , chemistry , mathematics , mathematical optimization , thermodynamics
The effect of electron correlation on the expectation value of the spin–spin interaction Hamiltonian has been investigated. Matrix elements for correlated pair functions orthogonal to the core have been obtained using standard operator techniques. Numerical values for the Hartree–Fock, radially‐ and angularly‐correlated pair function approximations have been presented for the (3 d 2 ) 3 F and (3 d 2 ) 3 P states of Ti 2+ , V 3+ , and Cr 4+ . In addition, the influence of electron correlation on the M M integrals has been discussed briefly.