Accession Number : AD0014422


Title :   ELECTRONIC STATES OF DIATOMIC MOLECULES: THE OXYGEN MOLECULE


Corporate Author : CARNEGIE INST OF TECH PITTSBURGH PA


Personal Author(s) : Fumi, Fausto G ; Parr, Robert G


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/014422.pdf


Report Date : 15 Jan 1953


Pagination or Media Count : 19


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).


Descriptors :   *OXYGEN , *DIATOMIC MOLECULES , *ELECTRONIC STATES , MOLECULAR STATES , EXCITATION , MOLECULAR PROPERTIES , GROUND STATE , OVERLAP , ENERGY LEVELS , ATOMIC PROPERTIES , COMPUTATIONS , EXPERIMENTAL DATA , REPRINTS , ELECTRON ENERGY


Subject Categories : Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE