Theoretical calculation of photodetachment intensities for H3O−

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Issue Date
1996-09-01Author
Thompson, Ward H.
Karlsson, Hans O.
Miller, William H.
Publisher
American Institute of Physics
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
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.’’
Description
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/105/13/10.1063/1.472380.
ISSN
0021-9606Collections
Citation
Thompson, Ward H.; Karlsson, Hans O.; Miller, William H. (1996). "Theoretical calculation of photodetachment intensities for H3O−." The Journal of Chemical Physics, 105(13):5387-5396. http://dx.doi.org/10.1063/1.472380
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