Multipole Polarizabilities and Shielding Factors from Hartree-Fock Wave Functions

P. W. Langhoff and R. P. Hurst
Phys. Rev. 139, A1415 – Published 30 August 1965
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Abstract

Electric dipole, quadrupole, and octupole polarizabilities and shielding factors are calculated for a large number of two- to twenty-electron S-state atoms and ions. The calculations are carried out within the framework of an uncoupled Hartree-Fock approximation, subject to the proviso that the exchange part of the Fock potential be expressable as a multiplicative function. All zeroth-order functions used are of the anayltical Hartree-Fock type. The resulting numerical values are found to be strongly sensitive to the quality of the Hartree-Fock function used in the calculation, in agreement with Sternheimer's previous conclusion. This point proves to be of special importance in the case of the negative ions. In addition, it is shown that the variational method pioneered by Das and Bersohn, if carried out under proper orthogonality conditions, is equivalent to the present uncoupled Hartree-Fock approximation. Finally, it is noted that the variational method used in this work is less accurate than the Sternheimer numerical method; however, use of the variational method allows some simplification in the computational procedure.

  • Received 14 December 1964

DOI:https://doi.org/10.1103/PhysRev.139.A1415

©1965 American Physical Society

Authors & Affiliations

P. W. Langhoff

  • Cornell Aeronautical Laboratory, Buffalo, New York

R. P. Hurst*

  • Department of Physics, State University of New York, Buffalo, New York

  • *Work supported in part by U. S. Air Force Office of Scientific Research Grant No. AF-AFOSR-191-63

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Issue

Vol. 139, Iss. 5A — August 1965

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