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Christoffel KM, Jin Z, Braams BJ, et al. Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction. J Phys Chem A. 2007;111(29):6658-64doi: 10.1021/jp068722l.
Christoffel, K. M., Jin, Z., Braams, B. J., & Bowman, J. M. (2007). Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction. The journal of physical chemistry. A, 111(29), 6658-64. https://doi.org/10.1021/jp068722l
Christoffel, Kurt M, et al. "Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction." The journal of physical chemistry. A vol. 111,29 (2007): 6658-64. doi: https://doi.org/10.1021/jp068722l
Christoffel KM, Jin Z, Braams BJ, Bowman JM. Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction. J Phys Chem A. 2007 Jul 26;111(29):6658-64. doi: 10.1021/jp068722l. Epub 2007 Mar 13. PMID: 17388348.
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J Phys Chem A. 2007 Jul 26;111(29):6658-64. doi: 10.1021/jp068722l. Epub 2007 Mar 13.

Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction.

The journal of physical chemistry. A

Kurt M Christoffel, Zhong Jin, Bastiaan J Braams, Joel M Bowman

Affiliations

  1. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, 1521 Dickey Drive, Emory University, Atlanta, Georgia 30322, USA.

PMID: 17388348 DOI: 10.1021/jp068722l

Abstract

A full dimensional ab initio potential energy surface for the CH5+ system based on coupled cluster electronic structure calculations and capable of describing the dissociation of methonium ion into methyl cation and molecular hydrogen (J. Phys. Chem. A 2006, 110, 1569) is used in quasiclassical trajectory calculations of the reaction CH3++HD-->CH2D++H2 for low collision energies of relevance to astrochemistry. Cross sections for the exchange are obtained at several relative translational energies and a fit to the energy dependence of the cross sections is used to obtain the rate constant at temperatures between 10 and 50 K. The calculated rate constant at 10 K agrees well with the previously reported experimental value. Internal energy distributions of the products are presented and discussed in the context of zero-point energy "noncompliance".

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