skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Initial-state and final-state vibrational effects in the treatment of molecular photoionization dynamics

Abstract

The influence upon molecular photoionization dynamics of vibrational motion of the nuclei in both the initial (neutral) state and the final (molecular ion) state is examined using a consistent theoretical treatment applied to the wide range of existing experimental data for the benchmark CO C 1s{sup -1} K-shell ionization. This allows comparisons to be made against cross sections, lab-frame {beta}-parameter measurements, and molecule-frame photoelectron angular distributions that have all been recorded both with, and without, ion vibrational-state resolution. A relatively simple multiple-scattering treatment works well in all these applications, its performance comparing very favorably with alternative relaxed core Hartree-Fock methods. The calculations are extended to examine possible effects of vibrational excitation in the neutral, and show marked effects that extend to energies lying away from the obvious center of the CO {sigma}{sup *} shape resonance.

Authors:
 [1]
  1. School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)
Publication Date:
OSTI Identifier:
22051313
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 84; Journal Issue: 1; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ANGULAR DISTRIBUTION; BENCHMARKS; CARBON MONOXIDE; COMPARATIVE EVALUATIONS; CROSS SECTIONS; HARTREE-FOCK METHOD; K SHELL; MOLECULAR IONS; MULTIPLE SCATTERING; NUCLEI; PHOTOIONIZATION; RESONANCE; VIBRATIONAL STATES

Citation Formats

Powis, Ivan. Initial-state and final-state vibrational effects in the treatment of molecular photoionization dynamics. United States: N. p., 2011. Web. doi:10.1103/PHYSREVA.84.013402.
Powis, Ivan. Initial-state and final-state vibrational effects in the treatment of molecular photoionization dynamics. United States. doi:10.1103/PHYSREVA.84.013402.
Powis, Ivan. Fri . "Initial-state and final-state vibrational effects in the treatment of molecular photoionization dynamics". United States. doi:10.1103/PHYSREVA.84.013402.
@article{osti_22051313,
title = {Initial-state and final-state vibrational effects in the treatment of molecular photoionization dynamics},
author = {Powis, Ivan},
abstractNote = {The influence upon molecular photoionization dynamics of vibrational motion of the nuclei in both the initial (neutral) state and the final (molecular ion) state is examined using a consistent theoretical treatment applied to the wide range of existing experimental data for the benchmark CO C 1s{sup -1} K-shell ionization. This allows comparisons to be made against cross sections, lab-frame {beta}-parameter measurements, and molecule-frame photoelectron angular distributions that have all been recorded both with, and without, ion vibrational-state resolution. A relatively simple multiple-scattering treatment works well in all these applications, its performance comparing very favorably with alternative relaxed core Hartree-Fock methods. The calculations are extended to examine possible effects of vibrational excitation in the neutral, and show marked effects that extend to energies lying away from the obvious center of the CO {sigma}{sup *} shape resonance.},
doi = {10.1103/PHYSREVA.84.013402},
journal = {Physical Review. A},
issn = {1050-2947},
number = 1,
volume = 84,
place = {United States},
year = {2011},
month = {7}
}