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Theoretical calculation of photodetachment intensities for H3O-
Department of Chemistry, University of California, Berkeley,USA.
Department of Chemistry, University of California, Berkeley,USA.
Department of Chemistry, University of California, Berkeley, USA.
1996 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 105, no 13, 5387-5396 p.Article in journal (Refereed) Published
Abstract [en]

We have calculated total and arrangement-selected photodetachment intensities for the H3O- anion (and its deuterated form, D3O-) using a Green's function in a discrete variable representation with absorbing boundary conditions. A multiply-shifted quasiminimal residual method is used to obtain the Green's function for many energies at once. We present spectra obtained by explicitly treating two and four degrees of freedom. Comparison with experiment indicates that the bending angles in the anion and neutral are more similar than in the current potential energy surfaces. The calculated spectra are also consistent with the suggestion that the barrier should be ''earlier.'

Place, publisher, year, edition, pages
1996. Vol. 105, no 13, 5387-5396 p.
Keyword [en]
DISCRETE VARIABLE REPRESENTATION, QUANTUM SCATTERING CALCULATIONS, TRANSITION-STATE SPECTROSCOPY, MINIMAL RESIDUAL ALGORITHM, REACTION PROBABILITIES, CROSS-SECTIONS, LINEAR-SYSTEMS, OH+H-2->H2O+H REACTION, 4-ATOM REACTIONS, DISTRIBUTIONS
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-141276DOI: 10.1063/1.472380ISI: A1996VL46900012OAI: oai:DiVA.org:uu-141276DiVA: diva2:385334
Available from: 2011-01-11 Created: 2011-01-11 Last updated: 2017-12-11Bibliographically approved

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Karlsson, Hans O

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