Perturbation Theoretic Solution of the Hartree-Fock Equations.
AIR FORCE INST OF TECH WRIGHT-PATTERSON AFB OHIO SCHOOL OF ENGINEERING
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The feasibility of obtaining solutions of the Hartree-Fock equations by perturbation theory was investigated. The perturbation theory used was very similar to Rayleigh-Schrodinger perturbation theory. The solution was carried to the third order of approximation for both the one-particle orbitals and one-particle energies. For application to atoms, a set of nondegenerate one-particle orbitals were developed as a basis for expansion of the perturbation theory. The perturbation theory was applied to a number of simple atoms and ions He I, Li I, Be I, Li II, Be II, and Be III. The one-particle energies, ionization potentials, and system energies were calculated for these atoms and ions. In addition the energy of the first excited state of He was calculated for both the singlet and triplet configurations. Author
- Atomic and Molecular Physics and Spectroscopy