ELECTRONIC STATES OF DIATOMIC MOLECULES: THE OXYGEN MOLECULE
Abstract
A procedure is proposed for computing the electronic energy levels of diatomic molecules; the method follows the Pariser and Parr method for the computation of the energy levels of complex unsaturated molecules. The energies of the asymptotic dissociation products for the molecular states are obtained from atomic data; the overlap in the core terms and the differential overlap in the electronic repulsion terms are neglected; and certain molecular core parameters are treated as empirical quantities. The vertical excitation energies of the O molecule from the ground state to the 1 delta g, 1 sigma g (+), 3 sigma u (+), and 3 sigma u (-) states are computed as functions of the internuclear distance. The computations agreed with the observed values within 0.2 ev. Calculations of excitation energies to the unobserved 1 sigma u (-), 3 delta u, 1delta u, and 1 sigma u (+) states were in agreement with those calculated by Moffitt (Proc. Roy. Soc. A210:224, 1951).
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 15, 1953
- Accession Number
- AD0014422
Entities
People
- Fausto G. Fumi
- Robert G. Parr
Organizations
- Carnegie Institute of Technology