Accession Number : AD0442430


Title :   A SIMPLIFIED HARTREE-FOCK PROCEDURE FOR ATOMS WITH TWO ELECTRONS OUTSIDE CLOSED SHELLS,


Corporate Author : QUEEN'S UNIV BELFAST (NORTHERN IRELAND)


Personal Author(s) : Chisholm,C D H ; Opik,U


Report Date : 30 Dec 1963


Pagination or Media Count : 7


Abstract : The observed spectrum of Ca+ is used to construct an effective potential to represent the interaction of an outer electron with the closed-shell core. The effective potential is used to reduce the problem of calculating wave functions for the outer electrons of the neutral calcium atom to a two-electron problem, which is then solved in the Hartree-Fock approximation for the states. Configuration mixing between these states is subsequently taken into account. Results for the two lowest states are in good agreement with earlier calculations by the full many-electron HartreeFock procedure. Reasons are given for believing that the results obtained for the 3d2 1S state are more accurate than those of an earlier calculation. (Author)


Descriptors :   *ATOMIC ORBITALS , QUANTUM THEORY , ELECTRON TRANSITIONS , ATOMIC ENERGY LEVELS , POTENTIAL THEORY , WAVE FUNCTIONS , CALCIUM , DIFFERENTIAL EQUATIONS , GROUND STATE , ENERGY , EXCITATION , NUMERICAL METHODS AND PROCEDURES , HAMILTONIAN FUNCTIONS , S MATRIX


Distribution Statement : APPROVED FOR PUBLIC RELEASE