THE VALENCE BOND AUFBAU PRINCIPLE FOR MOLECULAR EXCITED STATES
Loading...
Date
1972
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
A modified Aufbau principle is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbits. The last (excited) orbital of the system is modeled after the series of one-electron diatomic molecules. The forms of the energy curves can then be qualitatively predicted. These ideas are illustrated for the case of the low-lying excited $^{1,3}\Sigma ^{+}$ states of $H_{2}$. Specifically included are discussions of the binding (e.g., multiple minima) and orbital character in the B $^{1}\Sigma_{u}^{+}$ and E, F $^{1}\Sigma_{g}^{+}$ states.
Description
Author Institution: Department of Chemistry Building 148--72, California Institute of Technology