Accession Number : AD0474966

Title :   PARTIALLY UNRESTRICTED HARTREE-FOCK CALCULATIONS OF LIGHT ATOMS,

Corporate Author : ARMY MISSILE RESEARCH DEVELOPMENT AND ENGINEERING LAB REDSTONE ARSENAL AL PHY SICAL SCIENCES DIRECTORATE

Personal Author(s) : Perkins, J. F.

Report Date : 05 OCT 1965

Pagination or Media Count : 21

Abstract : Iterative solution of Partially Unrestricted Hartree-Fock (PUHF) equations for light atoms (N = 2 to 7) and the negative carbon ion resulted in radial functions independent of M sub L and M sub S except where this is clearly inconsistent with the form of the variational equations (spin-polarization for M sub S unequal to 0). Multiple solutions of PUHF equations exist for artificial cases of nonintegral Z (slightly above Z of negative ion) for N = 2 and 4. (Author)

Descriptors :   (*ATOMIC ORBITALS, WAVE FUNCTIONS), BORON, CARBON, NITROGEN, ITERATIONS, ELECTRON TRANSITIONS, POLARIZATION, SPINNING(MOTION), ENERGY, EQUATIONS.

Subject Categories : Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE