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Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules
Author(s) -
Hall G. G.
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.560070104
Subject(s) - diamagnetism , ab initio , atomic orbital , gaussian , molecular orbital , physics , invariant (physics) , molecular orbital theory , vector potential , perturbation theory (quantum mechanics) , perturbation (astronomy) , gauge (firearms) , quantum mechanics , molecular physics , molecule , chemistry , magnetic field , electron , materials science , metallurgy
It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first‐order corrections. All the integrals that arise can be expressed in terms of known functions.