The Renner-Teller (RT) coupled-channel dynamics for the C((1)D)+H(2)(X(1)Σ(g) (+))→CH(X(2)Π)+H((2)S) reaction has been investigated for the first time, considering the first two singlet states ã̃(1)A' and b(1)A'' of CH(2) dissociating into the products and RT couplings, evaluated through the ab initio matrix elements of the electronic angular momentum. We have obtained initial-state-resolved probabilities, cross sections and thermal rate constants via the real wavepacket method for both coupled electronic states. In contrast to the N((2)D)+H(2)(X(1)Σ(g)(+)) system, RT effects tend to reduce probabilities, cross sections, and rate constants in the low energy range compared to Born-Oppenheimer (BO) ones, due to the presence of a repulsive RT barrier in the effective potentials and to long-lived resonances. Furthermore, contrary to BO results, the rate constants have a positive temperature dependence in the 100-400 K range. The two-state RT rate constant at 300 K, lower than the BO one, remains inside the error bars of the experimental value.
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http://dx.doi.org/10.1063/1.3636083 | DOI Listing |
J Gen Physiol
March 2025
Department of Animal, Veterinary, and Food Sciences, College of Agricultural and Life Sciences, University of Idaho, Moscow, ID, USA.
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Department of Science Education, Graduate School of Humanities and Social Sciences, Hiroshima University, 1-1-1 Kagamiyama, Higashi-Hiroshima 739-8524, Japan.
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View Article and Find Full Text PDFSmall
January 2025
Department of Mechanical Engineering, University of Bath, Bath, BA2 7AY, UK.
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