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• W2076645473 abstract "Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O((3)P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited O + CHD(3)(v(1) = 0,1) → OH + CD(3) reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance." @default.
• W2076645473 created "2016-06-24" @default.
• W2076645473 creator A5054094342 @default.
• W2076645473 creator A5064654490 @default.
• W2076645473 date "2012-05-07" @default.
• W2076645473 modified "2023-10-17" @default.
• W2076645473 title "Dynamics of the O( ³ P) + CHD ₃ ( <i>v</i> _CH = 0,1) reactions on an accurate ab initio potential energy surface" @default.
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• W2076645473 doi "https://doi.org/10.1073/pnas.1202307109" @default.
• W2076645473 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3361422" @default.
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• W2076645473 hasPublicationYear "2012" @default.
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