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

J. Chem. Phys. 120, 9556 (2004); doi:10.1063/1.1695551

Issue Date: 22 May 2004

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G. I. Pagola, M. C. Caputo, and M. B. Ferraro
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina

P. Lazzeretti
Dipartimento di Chimica dell'Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
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. ©2004 American Institute of Physics.
History: Received 12 January 2004; accepted 17 February 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/9556/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Kr
    Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • YEAR: 2004

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ISSN:
0021-9606 (print)   1089-7690 (online)
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