Perturbative solution of equations of motion for excitation and ionization processes
- 15 February 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (4) , 1413-1418
- https://doi.org/10.1063/1.432410
Abstract
The equations of motion (EOM) which correspond to electronic excitation or ionization events are analyzed within the framework of perturbation theory. The choice of the Hartree–Fock Hamiltonian as the zeroth order Hamiltonian permits the perturbation equations to be solved in a convenient closed form. A comparison of the results for excitation processes with those given by the random phase approximation (RPA) is made. The role of two particle–two hole excitation operators, which are absent in the RPA, is discussed. Finally, connections are made between the Green’s function approach to calculating ionization energies and the perturbation theory treatment of the EOM corresponding to ionization processes.Keywords
This publication has 37 references indexed in Scilit:
- Molecular and Atomic Applications of Time-Dependent Hartree-Fock TheoryAnnual Review of Physical Chemistry, 1975
- Theoretical studies of molecular ions. The ionization potential and electron affinity of BHThe Journal of Chemical Physics, 1975
- Application of the equations-of-motion method to the excited states of N2, CO, and C2H4The Journal of Chemical Physics, 1973
- Energy-Shift Theory of Low-Lying Excited Electronic States of MoleculesThe Journal of Chemical Physics, 1972
- Many-Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell AtomsThe Journal of Chemical Physics, 1972
- Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridineInternational Journal of Quantum Chemistry, 1970
- Nonempirical Calculations on Excited States: The Formaldehyde MoleculeThe Journal of Chemical Physics, 1968
- Nonempirical Calculations on Excited States: The Ethylene MoleculeThe Journal of Chemical Physics, 1967
- Propagators for Alternant Hydrocarbon MoleculesPhysical Review B, 1965
- Correlation Effects in Atomic Structure Using the Random-Phase ApproximationPhysical Review B, 1964