The relationship of the virtual orbitals of self-consistent-field theory to temporary negative ions in electron scattering from molecules
- 15 December 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 93 (12) , 8893-8901
- https://doi.org/10.1063/1.459228
Abstract
The theory given here shows how certain of the virtual orbitals of self-consistent field (SCF) theory provide a natural ingredient for constructing basis functions to study the shape resonances associated with temporary molecular ions. We give specific calculations of resonant behavior in H2, N2, ethylene, cyclopropene, and cyclobutene. In addition, we show how the theory can rationalize the relationship between Koopmans’ theorem values of the energy of a resonance and the experimental values.Keywords
This publication has 30 references indexed in Scilit:
- Unified theory of nuclear reactionsPublished by Elsevier ,2004
- Calculation of the discrete component of resonance states in negative ions by variation of nuclear chargesJournal of Physics B: Atomic and Molecular Physics, 1985
- Projection-operator calculations for molecular shape resonances: Theresonance in electron-hydrogen scatteringPhysical Review A, 1985
- Resonant Vibrational Excitation ofby Low-Energy Electrons: AnAb Initio R-Matrix CalculationPhysical Review Letters, 1979
- Theory of the vibrational structure of resonances in electron-molecule scatteringPhysical Review A, 1977
- Resonances in Electron Impact on Diatomic MoleculesReviews of Modern Physics, 1973
- Molecular-Orbital Calculation of the Shape Resonance inPhysical Review A, 1970
- Vibrational excitation and dissociative attachment in the scattering of electrons by hydrogen moleculesProceedings of the Physical Society, 1966
- Potential energy curves for N2, NO, O2 and corresponding ionsJournal of Quantitative Spectroscopy and Radiative Transfer, 1965
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951