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• W2016098486 abstract "Photoinduced proton-coupled electron transfer is investigated for a minimal model consisting of three coupled degrees of freedom that represent an electron, a proton, and a collective solvent coordinate. Altering the parameters in this model generates a wide range of proton-coupled electron transfer (PCET) dynamics. Four different models are presented in this paper. Three of these models represent sequential mechanisms and one represents a concerted mechanism. The adiabatic potential energy curves as a function of solvent coordinate and the corresponding two-dimensional wave functions, which depend on both the proton and the electron coordinates, are calculated in order to study the possible mechanisms of photoinduced PCET. The surface hopping method “molecular dynamics with quantum transitions” (MDQT), which incorporates nonadiabatic transitions between adiabatic quantum states, is utilized to simulate the dynamics of photoinitiated PCET for two of these model systems. In this application of MDQT the proton and electron coordinates are treated quantum mechanically, and the solvent coordinate is treated classically. A relatively large number (e.g., 11) of mixed proton/electron adiabatic states are included in the MDQT simulations. The reaction is initiated on the electronically excited state, and many different dynamical pathways to lower energy stable states are observed. Nonadiabatic effects are shown to play an essential role in determining the rates and mechanisms of photoinduced PCET reactions. This paper differs from previous studies of PCET reactions in that it presents real-time nonadiabatic molecular dynamics simulations of model PCET reactions initiated on an electronically excited state." @default.
• W2016098486 created "2016-06-24" @default.
• W2016098486 creator A5039818707 @default.
• W2016098486 creator A5041302371 @default.
• W2016098486 date "1997-10-15" @default.
• W2016098486 modified "2023-10-16" @default.
• W2016098486 title "Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions" @default.
• W2016098486 cites W1964261493 @default.
• W2016098486 cites W1967541387 @default.
• W2016098486 cites W1967979368 @default.
• W2016098486 cites W1970327813 @default.
• W2016098486 cites W1975223395 @default.
• W2016098486 cites W1976755179 @default.
• W2016098486 cites W1978997652 @default.
• W2016098486 cites W1979112715 @default.
• W2016098486 cites W1981823225 @default.
• W2016098486 cites W1985214418 @default.
• W2016098486 cites W1985222085 @default.
• W2016098486 cites W1985748667 @default.
• W2016098486 cites W1987446448 @default.
• W2016098486 cites W1988897990 @default.
• W2016098486 cites W1991794210 @default.
• W2016098486 cites W1996737576 @default.
• W2016098486 cites W1996857609 @default.
• W2016098486 cites W1998904893 @default.
• W2016098486 cites W1999949048 @default.
• W2016098486 cites W2000035775 @default.
• W2016098486 cites W2000774330 @default.
• W2016098486 cites W2001661328 @default.
• W2016098486 cites W2001784797 @default.
• W2016098486 cites W2002164208 @default.
• W2016098486 cites W2002265279 @default.
• W2016098486 cites W2010775213 @default.
• W2016098486 cites W2011876464 @default.
• W2016098486 cites W2016177623 @default.
• W2016098486 cites W2017196167 @default.
• W2016098486 cites W2020808948 @default.
• W2016098486 cites W2021095551 @default.
• W2016098486 cites W2024796450 @default.
• W2016098486 cites W2027474881 @default.
• W2016098486 cites W2029102324 @default.
• W2016098486 cites W2030460067 @default.
• W2016098486 cites W2033551141 @default.
• W2016098486 cites W2036167508 @default.
• W2016098486 cites W2041540545 @default.
• W2016098486 cites W2041931011 @default.
• W2016098486 cites W2042540334 @default.
• W2016098486 cites W2051437883 @default.
• W2016098486 cites W2052266272 @default.
• W2016098486 cites W2053602288 @default.
• W2016098486 cites W2054126013 @default.
• W2016098486 cites W2056288284 @default.
• W2016098486 cites W2056456789 @default.
• W2016098486 cites W2056743030 @default.
• W2016098486 cites W2058161397 @default.
• W2016098486 cites W2066556212 @default.
• W2016098486 cites W2068326432 @default.
• W2016098486 cites W2068920655 @default.
• W2016098486 cites W2073735868 @default.
• W2016098486 cites W2074151071 @default.
• W2016098486 cites W2078761486 @default.
• W2016098486 cites W2079823795 @default.
• W2016098486 cites W2083088477 @default.
• W2016098486 cites W2083595285 @default.
• W2016098486 cites W2083882508 @default.
• W2016098486 cites W2087390990 @default.
• W2016098486 cites W2092233433 @default.
• W2016098486 cites W2093266346 @default.
• W2016098486 cites W2093701962 @default.
• W2016098486 cites W2094367715 @default.
• W2016098486 cites W2094658317 @default.
• W2016098486 cites W2095325942 @default.
• W2016098486 cites W2103389503 @default.
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• W2016098486 cites W3098513550 @default.
• W2016098486 cites W3106309184 @default.
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• W2016098486 doi "https://doi.org/10.1063/1.474333" @default.
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