Reaction dynamics of H 3 + + CO on an interpolated potential energy surface
Date
2010
Authors
Le, Hai Anh
Frankcombe, Terry
Collins, Michael
Journal Title
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Volume Title
Publisher
American Chemical Society
Abstract
An accurate potential energy surface for H3+ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO+ and HOC+ have been evaluated using quasiclassical trajectory simulations.
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Keywords
Keywords: Ab initio; Quasiclassical trajectories; Reaction cross-sections; Reaction dynamics; Thermal rate coefficients; Potential energy; Quantum chemistry; Potential energy surfaces
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Source
Journal of Physical Chemistry A
Type
Journal article
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Restricted until
2037-12-31
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