Relativistic Self-Consistent Field Studies of Atoms and Molecules
Final rept. 1 Sep 1985-31 Aug 1989
PUERTO RICO UNIV RIO PIEDRAS DEPT OF CHEMISTRY
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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.
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity