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Reaction dynamics of H 3 + + CO on an interpolated potential energy surface

Date

Authors

Le, Hai Anh

Frankcombe, Terry

Collins, Michael

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.

Keywords

Keywords: Ab initio; Quasiclassical trajectories; Reaction cross-sections; Reaction dynamics; Thermal rate coefficients; Potential energy; Quantum chemistry; Potential energy surfaces

URI

http://hdl.handle.net/1885/60715

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp1060182

Restricted until

2037-12-31

Downloads

File

Description

01_Le_Reaction_dynamics_of_H_3__+__+_2010.pdf (182.41 KB)