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Vibrational effects in the photoionization shape resonance leading to the C 2Σg+ state of CO2+

Lucchese, Robert R. and McKoy, Vincent (1982) Vibrational effects in the photoionization shape resonance leading to the C 2Σg+ state of CO2+. Physical Review A, 26 (4). pp. 1992-1996. ISSN 0556-2791. doi:10.1103/PhysRevA.26.1992.

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The effect of vibrational averaging on the photoionization cross section and photoelectron asymmetry parameter for photoionization of CO2 leading to the C 2Σg+ state of CO2+ has been studied. We have computed the photoionization continuum wave function in the frozen-core Hartree-Fock approximation using the iterative Schwinger variational method. Averaging over the symmetric stretching mode of CO2 reduced the peak resonant cross section by about 15%. This is in contrast to the earlier published results using the continuum multiple-scattering method where a much larger reduction in the peak cross section was obtained. A similar difference between these two theoretical methods was seen in their predicted asymmetry parameters. The present results have also been compared to available experimental data.

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Additional Information:©1982 The American Physical Society Received 5 October 1981 This material is based upon work supported by the National Science Foundation under Grant No. CHE80-40870. One of us (R.R.L.) acknowledges support from an Exxon Foundation Graduate Educational Fellowship. 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. CHE78-20235), and the Sloan Fund of the California Institute of Technology.
Issue or Number:4
Record Number:CaltechAUTHORS:LUCpra82d
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6740
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Deposited On:20 Dec 2006
Last Modified:08 Nov 2021 20:36

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