Calculation of excitation energies of atomic systems using the operator
- 1 October 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 10 (4) , 1034-1040
- https://doi.org/10.1103/physreva.10.1034
Abstract
An excitation Hamiltonian is formulated by adding an operator to the Fock operation whose eigenvalue differences represent excitations of electronic systems. is an operator which projects onto the virtual space of the Fock operator and is chosen so that one has a Koopmans theorem and a variational principle for these states. The formalism is then used to calculate excitation energies of atomic He, Li, Be, and Na.
Keywords
This publication has 15 references indexed in Scilit:
- The Rydberg Nature And Assignments Of Excited States Of The Water MoleculeChemical Physics Letters, 1974
- Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States inPhysical Review A, 1973
- The correlation energy of atomic fluorineInternational Journal of Quantum Chemistry, 1972
- Local Orbital Equations for Excited StatesPhysica Status Solidi (b), 1971
- Excited States of H2O using improved virtual orbitalsChemical Physics Letters, 1969
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Orbital Theories of Electronic StructureThe Journal of Chemical Physics, 1962
- On the Solution of the Hartree-Fock Equation in Terms of Localized OrbitalsThe Journal of Chemical Physics, 1961
- Quantum Theory of Many-Particle Systems. II. Study of the Ordinary Hartree-Fock ApproximationPhysical Review B, 1955
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951