Accession Number:

AD0639934

Title:

SUPERPOSITION OF CONFUGURATIONS AND NATURAL SPIN ORBITALS. APPLICATIONS TO THE HE PROBLEM.

Descriptive Note:

Technical note,

Corporate Author:

UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP

Personal Author(s):

Report Date:

1958-06-15

Pagination or Media Count:

42.0

Abstract:

The method of superposition of configurations is examined in its application to the helium atom in two cases a 21 x 21 matrix including all configurations up to 6s2, and a 20 x 20 matrix with all configurations up to the 4-quantum level, including angular terms. An analysis of the results suggests that inner orbitals may be better represented by pure exponentials than by Hartree-Fock orbitals whenever additional correlational degrees of freedom are permitted. Expressed in approximate natural spin orbital from, the wave function is almost invariant to choice of basis set, provided that the latter is reasonably chosen. In particular, the necessity of including continuum terms along with the discrete hydrogen-like set is demonstrated. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE