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Theoretical Studies of Photoionization in Diatomic and Polyatomic Molecules

Langhoff, P. W. and Padial, N. and Csanak, G. and Rescigno, T. N. and McKoy, B. V. (1980) Theoretical Studies of Photoionization in Diatomic and Polyatomic Molecules. International Journal of Quantum Chemistry, 18 (S14). pp. 285-304. ISSN 0020-7608. doi:10.1002/qua.560180832.

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A review is given of recent theoretical studies of partial-channel photoionization cross sections in diatomic and polyatomic molecules. Results obtained from separated-channel static-exchange calculations and Stieltjes-Tchebycheff moment-theory techniques are compared with recent photoabsorption, electron-impact excitation, fluorescence production, photoelectron spectroscopy, and dipole (e, 2e) measurements. Various structures in the calculated and measured cross sections as functions of incident photon energy are attributed to final-state wavefunctions of either atomiclike or molecularlike composition. Specifically, σ-orbital cross sections in light diatomic and polyatomic molecules are found to be generally dominated by strong σ → σ^* photoionization resonances of molecularlike origin, whereas π-orbital cross sections in such molecules exhibit strong distinctly 2p → kd atomiclike features. These aspects of molecular photoionization are illustrated with the results of detailed theoretical and experimental studies of partial-channel cross sections in CO, CO_2, and H_2CO.

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Additional Information:© 1980 John Wiley & Sons, Inc. Received May 6, 1980. It is a pleasure to acknowledge the support of the U.S.-Latin American Science Program, NSF(OIP)-CNPQ (Brazil), of the Foundation for the Advancement of Science of the State of Sao Paulo (FAPESP), of the Donors of the Petroleum Research Fund, administered by the American Chemical Society, of the ASA Ames Research Center through the auspices of the U.S. National Research Council, and of the U.S. Department of Energy under contract W-7405-Eng-48.
Funding AgencyGrant Number
U.S.-Latin American Science ProgramUNSPECIFIED
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UNSPECIFIED
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)UNSPECIFIED
American Chemical Society Petroleum Research FundUNSPECIFIED
Department of Energy (DOE)W-7405-ENG-48
Issue or Number:S14
Record Number:CaltechAUTHORS:20151118-104646210
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Official Citation:Langhoff, P. W., Padial, N., Csanak, G., Rescigno, T. N. and Mckoy, B. V. (1980), Theoretical studies of photoionization in diatomic and polyatomic molecules. Int. J. Quantum Chem., 18: 285–304. doi: 10.1002/qua.560180832
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:62196
Deposited By: Ruth Sustaita
Deposited On:18 Nov 2015 19:06
Last Modified:10 Nov 2021 22:59

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