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Photoionization cross sections for H_2 in the random phase approximation with a square-integrable basis

Martin, P. H. S. and Rescigno, T. N. and McKoy, V. and Henneker, W. H. (1974) Photoionization cross sections for H_2 in the random phase approximation with a square-integrable basis. Chemical Physics Letters, 29 (4). pp. 496-501. ISSN 0009-2614. doi:10.1016/0009-2614(74)85077-3.

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Total photoionization cross sections for H_2 are calculated in the random phase approximation (RPA) through a numerical analytic continuation procedure applied to the polarizability for complex values of the frequency. The representation of the polarizability that is required is obtained from a discrete set of excitation energies and oscillator strengths that satisfies the Thomas-Reiche-Kuhn sum rule exactly and other energy-weighted sum rules approximately. The fact that the excitation spectrum is obtained through a solution of the RPA equations with no continuum functions added to the basis makes the method well suited for general molecular photoionization calculations. The results are compared with experiment and good agreement is found.

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Additional Information:© 1974 Published by Elsevier B.V. Received 13 June 1974, Revised manuscript received 31 July 1974. Work supported by a grant from the National Science Foundation. Conselho Nacional de Pesquisas (Brasil) Predoctoral Fellow. Contribution No. 4897. The authors thank Dr. G.R. Cook for kindly supplying detailed information on his experimental photoionization cross sections. One of us (VM) thanks Dr. Carl Moser of CECAM (Paris) for his hospitality and support during his recent visit there. PHSM thanks the Conselho National de Pesquisas (Brasil) for financial support and the Universidade Federal do Rio de Janeiro for a leave of absence. He (PHSM) is also grateful to Anna Martin for Help in the preparation of the manuscript.
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics4897
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ID Code:62167
Deposited By: Ruth Sustaita
Deposited On:17 Nov 2015 23:21
Last Modified:10 Nov 2021 22:58

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