Calculation of the Attractive He Pair Potential

Henry F. Schaefer, III; Donald R. McLaughlin; Frank E. Harris; Berni J. Alder

doi:10.1103/PhysRevLett.25.988

Calculation of the Attractive He Pair Potential

Henry F. Schaefer, III, Donald R. McLaughlin, Frank E. Harris, and Berni J. Alder

Phys. Rev. Lett. 25, 988 – Published 12 October 1970

Abstract

The symmetry-adapted pair-correlation energy of diatomic helium was evaluated for five internuclear separations near the potential minimum by means of localized orbitals obtained from transformation of a molecular Hartree-Fock wave function. An attractive potential depth of 12.0°K at $R = 2.96$ Å was obtained in agreement with the best experimental estimates, leading to the conclusion that the omitted electron correlation within the helium atom does not affect the interatomic correlation energy by more than about 10%. This result is in essential agreement with that obtained independently by Bertoncini and Wahl. The electron correlation contribution is divided into $σ$ , $π$ , and $δ$ parts as well as into its atomic symmetry so as to elucidate the magnitude of the various contributions.

Received 17 August 1970

DOI:https://doi.org/10.1103/PhysRevLett.25.988

Authors & Affiliations

Henry F. Schaefer, III^*, Donald R. McLaughlin^†, Frank E. Harris^‡, and Berni J. Alder

Lawrence Radiation Laboratory, University of California, Livermore, California 94550

^*Present address: Department of Chemistry, University of California, Berkeley, Calif.
^†Permanent address: Department of Chemistry, University of New Mexico, Albuquerque, N. M.
^‡Permanent address: Department of Physics, University of Utah, Salt Lake City, Utah.