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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 21(13), p. 10285

DOI: 10.1039/c1cp20212j

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Ab initio potential energy surface of CH2+ and reaction dynamics of H + CH+

Journal article published in 2011 by Robert Warmbier ORCID, Ralf Schneider
This paper is available in a repository.
This paper is available in a repository.

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Abstract

This work presents a new ground state potential energy surface (PES) for CH. The potential is tested using quasi classical trajectory (QCT) and quantum reactive scattering methods for the H + CH(+) reaction. Cross sections and rate coefficients for all reaction channels up to 300 K are calculated. The abstraction rate coefficients follow the expected slightly decreasing behaviour above 90 K, but have a positive gradient with lower temperatures. The inelastic collision and exchange reaction rate constants are increasing monotonically with temperature. The rate coefficients of the exchange reaction differ significantly between QCT and quantum reactive scattering, due to intrinsic shortcomings of the QCT final state distributions.