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Electron propagator theory calculations of molecular photoionization cross sections: The first-row hydrides

J. Chem. Phys. 121, 4143 (2004); doi:10.1063/1.1773135

Issue Date: 1 September 2004

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G. M. Seabra
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, Kansas 66506-3701

I. G. Kaplan
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D.F., 04510, México

V. G. Zakrzewski and J. V. Ortiz
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, Kansas 66506-3701
Together with ionization potentials, cross sections provide valuable information for the interpretation of photoelectron spectra. We have developed a program to perform ab initio calculations of photoionization cross sections within the electric dipole approximation using electron propagator theory. Applications to the first-row hydrides CH4, NH3, H2O, and HF, using several approximations for the propagator self-energy and the plane-wave and orthogonalized-plane-wave approximations to represent the photoelectron, as well as comparison to experimental data, are presented. This program is implemented within the quantum chemistry package GAUSSIAN. ©2004 American Institute of Physics.
History: Received 22 April 2004; accepted 24 May 2004
Permalink: http://link.aip.org/link/?JCPSA6/121/4143/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 33.60.-q
    Photoelectron spectra of molecules
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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