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- W4302287544 endingPage "113906" @default.
- W4302287544 startingPage "113906" @default.
- W4302287544 abstract "In this work, we study two prototypical reactions Cl / H + CH3OH by theory. In addition to the hydrogen abstraction channels, for the first time, we report substitution channels: the groups linked to the carbon atom are substituted by the attacking atom (CH3Cl + OH and ClCH2OH + H for the Cl + CH3OH reaction, CH4 + OH and CH3OH + H for the H + CH3OH reaction), and others take place with groups on the oxygen atom substituted (CH3OCl + H and CH3 + HOCl, CH3OH + H and H2O + CH3). The substitute reactions occurred at oxygen atom have higher barriers than that at carbon atom for the Cl + CH3OH reaction, while it is contrast in H + CH3OH. Structures, energies, and harmonic frequencies of relevant stationary points are calculated by CCSD(T)-F12a/aug-cc-pVnZ (n = T, D). Quantitative and new insights are expected by the benchmark calculations." @default.
- W4302287544 created "2022-10-06" @default.
- W4302287544 creator A5027835055 @default.
- W4302287544 creator A5055380564 @default.
- W4302287544 date "2022-11-01" @default.
- W4302287544 modified "2023-10-18" @default.
- W4302287544 title "Ab initio characterization of the potential energy profiles for the multi-channel reactions: H/Cl + CH3OH" @default.
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- W4302287544 doi "https://doi.org/10.1016/j.comptc.2022.113906" @default.