A computational scheme has been developed within the framework of Rayleigh-Schrodinger 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.

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 120(2004), pp. 9556-9560.

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

LAZZERETTI, Paolo
2004

Abstract

A computational scheme has been developed within the framework of Rayleigh-Schrodinger 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.
120
9556
9560
Calculation of the fourth-rank molecular hypermagnetizability of some small molecules / G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 120(2004), pp. 9556-9560.
G. I., Pagola; M. C., Caputo; M. B., Ferraro; LAZZERETTI, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/306933
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