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• W3113221012 abstract "The exact description of the prototypical X + CH4 reactions in the framework of quantum mechanics is a long-standing challenge in chemical reaction dynamics. A number of reduced-dimensional models have been developed and advanced our understanding of polyatomic chemical reactivity. Here, we propose a new ten-dimensional (10D) quantum dynamics model for the kind of X + YCAB2 reaction. The new model is an extension of our previous eight-dimensional (8D) model for the X + YCZ3 reaction. In this 10D model, AB2 holds C2v symmetry and the group CAB2 is assumed to keep Cs symmetry, which gives a better description of the rocking mode of methane than the previous 8D model. The reaction dynamics of H + CH4 → H2 + CH3 is first investigated using this model. The calculations showed that the rocking mode has a similar reaction efficiency to the umbrella mode. For the degenerate asymmetric stretching mode, the averaged efficiency is comparable to that of the symmetric stretching mode." @default.
• W3113221012 created "2020-12-21" @default.
• W3113221012 creator A5032963653 @default.
• W3113221012 creator A5047572956 @default.
• W3113221012 creator A5077010575 @default.
• W3113221012 creator A5079035974 @default.
• W3113221012 date "2020-12-14" @default.
• W3113221012 modified "2023-10-16" @default.
• W3113221012 title "A ten-dimensional quantum dynamics model for the X + YCAB₂ reaction: Application to H + CH₄ reaction" @default.
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• W3113221012 doi "https://doi.org/10.1063/5.0033851" @default.
• W3113221012 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33317303" @default.
• W3113221012 hasPublicationYear "2020" @default.
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