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• W2893429316 abstract "Abstract The photodissociation of phenol is a prototype of the photoinduced hydrogen detachment reaction. The dissociation rates of phenol through the excited S 1 state are calculated with the quantum instanton method in full dimensionality. The Arrhenius plot of the rates shows that the quantum tunneling dominates the OH bond dissociation at low temperatures. The degrees of freedom of phenyl ring (C 6 H 5 ) play extremely important roles in the dissociation of phenol. Fixing the phenyl ring at the equilibrium geometry can only provide reliable rates between 400 K and 800 K. The motions of phenyl ring have an impact on enhancing the dissociation by lowering the free energy barrier. The larger the amplitudes of the phenyl ring motions are, the more the free energy barrier will be reduced. The dissociation rates of C 6 H 5 OH are much larger than those of C 6 H 5 OD, which is due to the zero‐point energy and entropy effects." @default.
• W2893429316 created "2018-10-05" @default.
• W2893429316 creator A5001954537 @default.
• W2893429316 creator A5034455972 @default.
• W2893429316 creator A5078474544 @default.
• W2893429316 date "2018-09-28" @default.
• W2893429316 modified "2023-10-17" @default.
• W2893429316 title "Photodissociation of phenol in the adiabatic representation: Tunneling, motions of phenyl ring, and kinetic isotope effects" @default.
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• W2893429316 doi "https://doi.org/10.1002/qua.25786" @default.
• W2893429316 hasPublicationYear "2018" @default.
• W2893429316 type Work @default.
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