ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 H2O molecule, as an example, to demonstrate the advantages.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320504
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