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Theoretical calcula...
Theoretical calculation of photodetachment intensities for H3O-
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- Karlsson, Hans O (author)
- Department of Chemistry, University of California, Berkeley,USA
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- Thompson, Ward H (author)
- Department of Chemistry, University of California, Berkeley,USA
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- Miller, William H (author)
- Department of Chemistry, University of California, Berkeley, USA
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(creator_code:org_t)
- AIP Publishing, 1996
- 1996
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 105:13, s. 5387-5396
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Abstract
Subject headings
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- 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.'
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- 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
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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