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Ab initio Hartree–Fock and multiple‐scattering X α calculation of the g factors for CuF 2
Author(s) -
Larsson Sven,
Hehenberger Michael,
De Mello Paulo Corrêa
Publication year - 1980
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.560180512
Subject(s) - ab initio , hartree–fock method , ab initio quantum chemistry methods , coupling constant , atomic physics , wave function , coupling (piping) , ion , chemistry , physics , molecular physics , quantum mechanics , materials science , molecule , metallurgy
Ab initio Hartree–Fock and multiple‐scattering wave functions are calculated for linear CuF 2 . These wave functions are used to calculate the spin–orbit coupling in a new way where the neglect of two‐ and many‐center terms is avoided and where experimental or calculated spin–orbit coupling constants for the atomic ions are used. The calculated value of g is too small by the MS X α method and too large by the ab initio method, indicating too much 3 d – L interaction in the MS X α case and too little in the ab initio case.