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• W4309192135 abstract "The mode selectivity in the prototypical H + CH3D reaction is investigated by the initial state selected time-dependent wave packet method within a ten-dimensional quantum dynamics model. The model is a novel reduced dimensional model for the X + YCZ3 reaction, which allows the CZ3 to break C3V symmetry. The calculated reaction probabilities initially from different reactant vibrational states show that the CH3 stretching modes excitations obviously promote the H-abstraction reaction but have a slight influence on the D-abstraction reaction. In contrast, the CD stretching mode excitation significantly enhances the D-abstraction reaction. For both H- and D-abstraction reactions, the excitation of either the CH3 umbrella bending mode or the CH3 rocking mode shows a promotional effect on the reactivity, while fundamental excitation of the CH3 bending mode has a negligible effect. Impressively, the first-overtone excitation of CH3 bending mode remarkably promotes the H-abstraction reaction, resulting from the 1:2 Fermi coupling between the CH3 symmetric stretching mode and the first overtone of CH3 bending mode. In addition, translational energy is more efficient than vibrational energy in promoting the H-abstraction reaction at low energy, while vibrational energy becomes more efficient for the D-abstraction reaction." @default.
• W4309192135 created "2022-11-24" @default.
• W4309192135 creator A5032963653 @default.
• W4309192135 creator A5059432775 @default.
• W4309192135 creator A5063398995 @default.
• W4309192135 creator A5077010575 @default.
• W4309192135 creator A5088707384 @default.
• W4309192135 date "2022-12-08" @default.
• W4309192135 modified "2023-10-17" @default.
• W4309192135 title "Comparative study of the H and D abstraction in the H + CH₃D reaction with a ten-dimensional quantum dynamics model" @default.
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