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• W4296793983 abstract "The nonadiabatic dynamics of the reactive quenching channel of the OH(A2Σ+) + H2/D2 collisions is investigated with a semiclassical surface hopping method, using a recently developed four-state diabatic potential energy matrix (DPEM). In agreement with experimental observations, the H2O/HOD products are found to have significant vibrational excitation. Using a Gaussian binning method, the H2O vibrational state distribution is determined. The preferential energy disposal into the product vibrational modes is rationalized by an extended Sudden Vector Projection model, in which the h and g vectors associated with the conical intersection are found to have large projections with the product normal modes. However, our calculations did not find significant insertion trajectories, suggesting the need for further improvement of the DPEM." @default.
• W4296793983 created "2022-09-24" @default.
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• W4296793983 date "2022-09-22" @default.
• W4296793983 modified "2023-09-25" @default.
• W4296793983 title "Nonadiabatic Reactive Quenching of OH(<i>A</i>²Σ⁺) by H₂: Origin of High Vibrational Excitation in the H₂O Product" @default.
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• W4296793983 doi "https://doi.org/10.1021/acs.jpca.2c05704" @default.
• W4296793983 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36137233" @default.
• W4296793983 hasPublicationYear "2022" @default.
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