Lucchese, Robert R. and Raseev, Georges and McKoy, Vincent (1982) Studies of differential and total photoionization cross sections of molecular nitrogen. Physical Review A, 25 (5). pp. 2572-2587. ISSN 0556-2791 http://resolver.caltech.edu/CaltechAUTHORS:LUCpra82b
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The photoionization of molecular nitrogen has been studied using a frozen-core Hartree-Fock final-state wave function with a correlated intitial-state wave function. The final-state wave function was obtained using the iterative Schwinger variational method. The effects of initial-state correlation were studied by comparing cross sections obtained using a configuration-interaction-type initial-state wave function with those obtained using a Hartree-Fock initial-state wave function. In this paper we compare our accurate single-center expansion results with other theoretical results. We find that earlier single-center cross sections were not well converged with respect to their expansion parameters. The results of the continuum multiple-scattering method and the Stieltjes-Tchebycheff moment-theory approach are found to be in qualitative but not quantitative agreement with the present results. We also compare our computed total cross sections as well as integrated target angular distributions with experimental results for photoionization leading to the X 2Σg+, A 2Πu, and B 2Σu+ states of N2+. We find generally good agreement, which is improved by the inclusion of initial-state correlation effects, especially in the resonant photoionization channel leading to the X 2Σg+ state of N2+. We also report integrated detector angular distributions for these three channels.
|Additional Information:||©1982 The American Physical Society Received 9 July 1981 This material is based upon work supported by the National Science Foundation under Grant No. CHE79-15807. This research was also supported in part by an Institutional Grant from the United States Department of Energy Grant No. EY-76-G-03-1305. 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. We thank Professor W.A. Goddard III for making his molecular bound-state computer codes available and J. Low for help with these programs. One of us (R.R.L.) acknowledges support from a National Science Foundation Graduate Research Fellowship and from an Exxon Foundation Graduate Educational Fellowship. One of us (G.R.) acknowledges a fellowship from IBM (Belgium).|
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