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Studies of the photoionization cross sections of acetylene

Lynch, D. and Lee, M.-T. and Lucchese, R. R. and McKoy, V. (1984) Studies of the photoionization cross sections of acetylene. Journal of Chemical Physics, 80 (5). pp. 1907-1916. ISSN 0021-9606. doi:10.1063/1.446952.

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We have studied the photoionization cross sections and photoelectron asymmetry parameters for all molecular orbitals of acetylene. These cross sections were obtained using accurate frozen-core Hartree–Fock continuum orbitals in the final-state wave function. The Hartree–Fock continuum equations were solved using the iterative Schwinger variational method. These fixed-nuclei cross sections are compared with available experimental data and with results obtained using the Stieltjes moment theory approach and the continuum multiple scattering method. The possible role of a shape resonance in the 1piu-->kpig channel and the resonant structure of the sigmau continuum are discussed in some detail.

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Additional Information:Copyright © 1984 American Institute of Physics. Received 5 July 1983; accepted 5 August 1983. One of the authors (VMcK) thanks Wolfgang Domcke for several helpful discussions concerning these results. We also thank Jeffrey Nichols and Danny Yeager for providing us with the results of their calculations on the excitation spectrum of C2H2. This material is based upon work supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE 78-20235), and the Sloan Fund of the California Institute of Technology. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6841.
Funding AgencyGrant Number
National Center for Atmospheric Research (NCAR)UNSPECIFIED
Camille and Henry Dreyfus FoundationUNSPECIFIED
NSFCHE 78-20235
Alfred P. Sloan FoundationUNSPECIFIED
Subject Keywords:acetylene, photoionization, cross sections, Hartree−Fock method, photoelectron spectroscopy
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics6841
Issue or Number:5
Record Number:CaltechAUTHORS:LYNjcp83
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ID Code:12043
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Deposited On:21 Oct 2008 06:15
Last Modified:08 Nov 2021 22:25

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