Relativistic Self-Consistent Field Studies of Atoms and Molecules
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1989
- Accession Number
- ADA214101
Entities
People
- Yasuyuki Ishikawa
Organizations
- University of Puerto Rico