Photoionization of molecular hydrogen

Journal Article · Fri Sep 01 04:00:00 EDT 1978 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.436813· OSTI ID:6682703

ONeil, S V; Reinhardt, W P

A theoretical formulation of diatomic photoionization is given in terms of an entirely body-frame Hund's case b description. Within this formalism, the electronic wavefunctions for both the bound initial state and the free final state of photoionization are described with conventional configuration interaction wavefunctions expanded in a Gaussian basis. The Stieltjes imaging procedure is used to recover the continuum oscillator strength from the discrete eigenspectrum. The continuum oscillator strength is combined with variationally determined vibrational wavefunctions to yield model photoelectron spectra, specific v--v ionization cross sections, a photoion kinetic energy spectrum, dissociative ionization spectra, and a total photoionization spectrum. For a series of photon energies near threshold, cross sections from these calculations are compared with previous theoretical results and with recent experimental measurements.

• Research Organization: Department of Chemistry and Joint Institute for Laboratory Astrophysics, University of Colorado and National Bureau of Standards, Boulder, Colorado 80309
• OSTI ID: 6682703
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 69:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CRYOGENIC FLUIDS
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FUNCTIONS
HYDROGEN
IONIZATION
MOLECULES
NONMETALS
PHOTOIONIZATION
WAVE FUNCTIONS