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Partial photoionization cross sections of NH4 and H3O Rydberg radicals

J. Chem. Phys. 131, 024104 (2009); doi:10.1063/1.3168397

Published 8 July 2009

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A. M. Velasco,1 C. Lavín,1 I. Martín,1 J. Melin,2 and J. V. Ortiz2
1Departmento de Química Física, Universidad de Valladolid, 47005 Valladolid, Spain
2Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
Photoionization cross sections for various Rydberg series that correspond to ionization channels of ammonium and oxonium Rydberg radicals from the outermost, occupied orbitals of their respective ground states are reported. These properties are known to be relevant in photoelectron dynamics studies. For the present calculations, the molecular-adapted quantum defect orbital method has been employed. A Cooper minimum has been found in the 3sa1-kpt2 Rydberg channel of NH4 beyond the ionization threshold, which provides the main contribution to the photoionization of this radical. However, no net minimum is found in the partial cross section of H3O despite the presence of minima in the 3sa1-kpe and 3sa1-kpa1 Rydberg channels. The complete oscillator strength distributions spanning the discrete and continuous regions of both radicals exhibit the expected continuity across the ionization threshold. ©2009 American Institute of Physics
History: Received 3 April 2009; accepted 12 June 2009; published 8 July 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/024104/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 31.15.A-
    Ab initio calculations (atoms and molecules)
  • 31.15.bw
    Coupled-cluster theory
  • YEAR: 2009

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