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J Chem Phys. 2010 May 21;132(19):191101. doi: 10.1063/1.3428622.

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH(4)-->H(2)+CH(3).

Author information

1
Theoretische Chemie, Fakultat fur Chemie, Universitat Bielefeld, Universitatsstr. 25, Bielefeld D-33615, Germany. gerd.schiffel@uni-bielefeld.de

Abstract

Full-dimensional quantum dynamics calculations studying all initial state-selected reaction probabilities of the H+CH(4)-->H(2)+CH(3) reaction relevant at total energies below 0.58 eV are presented. The calculations employ a flux correlation function based approach to obtain the initial state-selected reaction probabilities: A complete set of wavepackets is generated at the top of the reaction barrier and propagated into the reactant asymptotic region. The results obtained show that rotational excitation decreases the reaction probability even when comparing reaction probabilities at equivalent collision energies. The efficiency of different types of reactant vibrational energy in supporting the reaction processes can nicely be explained by a transition state view which considers the vibrational states of the activated complex.

PMID:
20499944
DOI:
10.1063/1.3428622

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