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J Chem Phys. 2004 May 22;120(20):9556-60.

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules.

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1
Departamento de FĂ­sica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina.

Abstract

A computational scheme has been developed within the framework of Rayleigh-Schrödinger perturbation theory to evaluate nonlinear interaction energy contributions for a molecule in the presence of an external spatially uniform, time-independent magnetic field. Terms connected with the fourth power of the perturbing field, representing the fourth-rank hypermagnetizabilities of five small molecules, have been evaluated at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasing size and flexibility have been employed in a numerical test, adopting two different coordinate systems to estimate the degree of convergence of theoretical tensor components.

PMID:
15267967
DOI:
10.1063/1.1695551
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