Analytic self-consistent-field wave functions for Cs+ and Cs

M. L. Sachdeva and S. P. Puri
Phys. Rev. A 14, 1603 – Published 1 November 1976; Erratum Phys. Rev. A 26, 689 (1982)
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Abstract

Analytic self-consistent-field Hartree-Fock wave functions for Cs+(S1) and Cs(S2) have been calculated by Roothaan's expansion method. The virial theorem is satisfied to six significant figures for both Cs+ and Cs. Results for the total electronic energies of Cs+ and Cs and the first ionization potential of Cs are compared with those of Fraga et al., calculated by numerically integrating the integrodifferential equations of Hartree and Fock. Our result for the first ionization potential of Cs is closer to the experimental value than that of Fraga et al. Employing those analytic expansions, the diamagnetic susceptibility (χ) and nuclear magnetic shielding constant (σ) are calculated for both Cs+ and Cs.

  • Received 26 January 1976

DOI:https://doi.org/10.1103/PhysRevA.14.1603

©1976 American Physical Society

Erratum

Authors & Affiliations

M. L. Sachdeva and S. P. Puri

  • Department of Physics, Punjab Agricultural University, Ludhiana, India

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Issue

Vol. 14, Iss. 5 — November 1976

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