Accession Number:

ADA214101

Title:

Relativistic Self-Consistent Field Studies of Atoms and Molecules

Descriptive Note:

Final rept. 1 Sep 1985-31 Aug 1989

Corporate Author:

PUERTO RICO UNIV RIO PIEDRAS DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1989-10-01

Pagination or Media Count:

5.0

Abstract:

Dirac-Fock balanced Gaussian basis method that employs an extended nucleus model has been implemented, and applied to a number of atoms and the hydrogen molecular ion. The balanced expansion method does not introduce any of the variational instabilities that have plagued the early Dirac-Fock basis expansion calculations. Relativistic diagrammatic perturbation theory method has been developed and applied to a number of atoms in order to simultaneously take into account both relativistic and correlation effects. These studies showed that the Dirac-Fock balanced Gaussian basis expansion and the relativistic many-body methods are capable of providing accurate Dirac-Fock and correlation energies. Keywords Atoms Molecules Perturbation theory Dirac-fock calculations.

Subject Categories:

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

Distribution Statement:

APPROVED FOR PUBLIC RELEASE