Atomic Bethe-Goldstone Calculations of Term Splittings, Ionization Potentials, and Electron Affinities for B, C, N, O, F, and Ne. II. Configurational Excitations
- 1 November 1972
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 6 (5) , 1710-1715
- https://doi.org/10.1103/physreva.6.1710
Abstract
Term splittings, ionization potentials, and electron affinities of states in the lowest configurations of atoms with from 5 to 10 have been computed. Correlation-energy terms are obtained from variational solution of one- and two-particle Bethe-Goldstone equations, formulated in terms of configurational virtual excitations. This procedure differs from previous calculations (which used orbital virtual excitations) in that eigenfunctions are obtained at each stage of the hierarchy of computations. The present procedure makes it possible to compute correlation energies for multideterminantal states. Computed results are in reasonable agreement with experiment, but are less satisfactory than results obtained previously with orbital virtual excitations, including three-particle terms.
Keywords
This publication has 10 references indexed in Scilit:
- Symmetry-Adapted Pair Correlations in O andPhysical Review A, 1972
- Atomic Bethe-Goldstone Calculations of Term Splittings, Ionization Potentials, and Electron Affinities for B, C, N, O, F, and NePhysical Review A, 1971
- Symmetry-Adapted Pair Correlations in Ne,,, and FPhysical Review A, 1971
- Atomic Bethe-Goldstone Calculations of the Hyperfine Structure ofPhysical Review A, 1970
- Atomic Bethe-Goldstone Calculation of the Hyperfine Structure ofPhysical Review A, 1970
- Correlation energy of the neon atomChemical Physics Letters, 1969
- Atomic Bethe-Goldstone Equations. III. Correlation Energies of Ground States of Be, B, C, N, O, F, and NePhysical Review B, 1968
- Simple Basis Set for Molecular Wavefunctions Containing First- and Second-Row AtomsThe Journal of Chemical Physics, 1964
- Computer Programs for Electronic Wave-Function CalculationsReviews of Modern Physics, 1963
- Approximate Methods in the Quantum Theory of Many-Fermion SystemsReviews of Modern Physics, 1961