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Photoionization in Molecular Oxygen

Langhoff, P. W. and Gerwer, A. and Asaro, C. and McKoy, B. V. (1979) Photoionization in Molecular Oxygen. International Journal of Quantum Chemistry, 16 (S13). pp. 645-657. ISSN 0020-7608. doi:10.1002/qua.560160861.

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Theoretical studies are reported of partial-channel photoionization cross sections in molecular oxygen employing the static exchange approximation and Stieltjes-Tchebycheff moment theory techniques. It is found to be particularly important in this prototypical open-shell case to specify the correct ionic parentages of the various multiplet photoionization states that arise in order to account for all the experimental features in the relatively complex photoelectron spectra, and to obtain corresponding partial-channel photoionization cross sections in good accord with measured values. Resonancelike structures in certain of the cross sections are attributed to contributions from diabatic valencelike states that appear in the appropriate photoionization continua, rather than in the corresponding discrete spectral intervals. These and other aspects of the photoionization spectrum in molecular oxygen are contrasted and compared with the results of previously reported studies in molecular nitrogen and carbon monoxide.

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Additional Information:© 1979 John Wiley & Sons, Inc. Received April 16, 1979. The authors thank C. E. Brion and M. J. Van der Wiel for kindly making the results of their experimental studies available prior to publication, and for helpful correspondence. They also thank R. L. Blake for permission to cite his experimental results prior to publication and A. U. Hazi for his help in clarifying the origins of the four lπ_u cross sections. Acknowledgment is made to the National Science Foundation for support provided to B. Y .M., and to the Donors of the Petroleum Research Fund administered by the American Chemical Society, and to the National Research Council for providing support to P.W .L. The kind hospitality of J. O. Arnold and S. R. Langhoff of the NASA-Ames Research Center Computational Chemistry Group and of D. Bersbader of the Department of Aeronautics and Astronautics, Stanford University, to P.W.L. is also gratefully acknowledged.
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American Chemical Society Petroleum Research FundUNSPECIFIED
National Research CouncilUNSPECIFIED
Issue or Number:S13
Record Number:CaltechAUTHORS:20151118-094259014
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Official Citation:Langhoff, P. W., Gerwer, A., Asaro, C. and Mckoy, B. V. (1979), Photoionization in molecular oxygen. Int. J. Quantum Chem., 16: 645–657. doi: 10.1002/qua.560160861
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:62192
Deposited On:18 Nov 2015 19:14
Last Modified:10 Nov 2021 22:59

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