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A gauge‐variational calculation of molecular diamagnetic susceptibility
Author(s) -
Sinha S. K.,
Ghosh R.
Publication year - 1987
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.560320504
Subject(s) - lorenz gauge condition , diamagnetism , gauge fixing , physics , gauge (firearms) , introduction to gauge theory , hamiltonian lattice gauge theory , coulomb , gauge theory , quantum gauge theory , gauge anomaly , quantum mechanics , mathematical physics , gauge boson , materials science , magnetic field , metallurgy , electron
In order to avoid the determination of the perturbed wave function in the susceptibility calculation of closed shell molecules, several authors have developed gauge‐variation methods based on Rebane's work. The present work illustrates that introduction of a certain restriction in the gauge‐variation method makes the susceptibility calculations exceptionally simple. The restriction involves the use of the Coulomb gauge so that the gauge‐function satisfies Laplace's equation. The restriction was dictated by the demonstration of gauge‐invariance of the Rayleigh–Schrouml;dinger perturbation theory of diamagnetism. The method with the prescribed restriction has been applied to the H 2 O molecule, as an example, to demonstrate the advantages.