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Calculations of Hartree-Fock polarizabilities for some simple atoms and molecules, and their practicality

Gutschick, Vincent P. and McKoy, Vincent (1973) Calculations of Hartree-Fock polarizabilities for some simple atoms and molecules, and their practicality. Journal of Chemical Physics, 58 (6). pp. 2397-2401. ISSN 0021-9606. doi:10.1063/1.1679518.

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Hartree-Fock electric polarizabilities have been calculated for H2, He, Li, Be, LiH, and N2. Perturbation theory with all the coupling terms was employed variationally for the first five, using a variety of basis sets for each. Each basis for the perturbation calculations was composed of a zero-order set, plus a first-order set (appropriate to the direction of polarization, for the molecules). The two sets are disjoint to ensure identical zero-order functions for the two molecular polarizability components and, hence, reliable anisotropy values. Nonorthogonal theory as formulated by Das and Duff [Phys. Rev. 168, 43 (1968)], assuming exact zero-order orbitals, was used for LiH. For practical reasons, the nitrogen molecule was treated by the fully self-consistent approach which does not distinguish orders of perturbation. The results for all six species are in very good agreement with experiment, reflecting both a reliable choice of polarization functions and, more significantly, the basic accuracy of the Hartree-Fock method for the static charge distributions, both unperturbed and perturbed by an electric field.

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Additional Information:©1973 The American Institute of Physics. Received 11 August 1971. The authors would like to thank David Huestis, Jeffrey Hay, Robert Ladner, Woodrow Wilson, Thomas Dunning, Richard Blint, William A. Goddard III, and Luis Kahn for help with computer programming. We had many helpful discussions on theory with Thomas Dunning and William A. Goddard III. Tara P. Das provided much help in clarifying points about nonorthogonal perturbation theory. [V.P.G. was a] National Science Foundation Predoctoral Fellow, 1966-1970. [V.M. was an] Alfred P. Sloan Foundation Fellow. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4313.
Issue or Number:6
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ID Code:10318
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Deposited On:23 Apr 2008
Last Modified:08 Nov 2021 21:06

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