The relationship of the virtual orbitals of self-consistent-field theory to temporary negative ions in electron scattering from molecules

Authors

Donghai Chen, University of Nebraska-Lincoln
Gordon A. Gallup, University of Nebraska-LincolnFollow

Date of this Version

12-15-1990

Comments

Published by American Institute of Physics. J. Chemical Physics 93, 8893 (1990). ©1990 American Institute of Physics. Permission to use. http://jcp.aip.org/.

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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.