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- W2334762447 abstract "We report molecular dynamics simulations of the unimolecular dissociation of energetic C2H4OH radicals using a full-dimensional potential energy surface (PES) fit to density functional theory (DFT) and coupled cluster (CCSD) calculations. Quasiclassical trajectories are initiated on the surface using microcanonical sampling at a total energy of 85.0 kcal/mol (44.1 kcal/mol relative to the zero-point energy). The trajectories reveal a roaming channel leading to the formation of water. The transition state (TS) corresponding to direct water production is energetically inaccessible. However, the roaming pathway finds a lower-energy path via frustrated dissociation to hydroxyl that makes water + vinyl production feasible. The trajectory calculations suggest that the roaming pathway constitutes a minor (a few percent) channel of the overall C2H4OH dissociation. The mechanism of the roaming reaction is analyzed in terms of the geomteric proximity of the TSs leading to OH loss and internal abstraction as well as the partitioning of vibrational energy into different modes." @default.
- W2334762447 created "2016-06-24" @default.
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- W2334762447 date "2010-10-05" @default.
- W2334762447 modified "2023-10-16" @default.
- W2334762447 title "Roaming Pathway Leading to Unexpected Water + Vinyl Products in C<sub>2</sub>H<sub>4</sub>OH Dissociation" @default.
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- W2334762447 doi "https://doi.org/10.1021/jz1011884" @default.
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