Matches in SemOpenAlex for { <https://semopenalex.org/work/W2312897443> ?p ?o ?g. }
- W2312897443 endingPage "11179" @default.
- W2312897443 startingPage "11167" @default.
- W2312897443 abstract "We reexmine the mechanism and interpretation of photochemical reaction of phenol molecule with small ammonia clusters, which is schematically written as Ph*OH···(NH(3))(n) → PhO(•)···[H(NH(3))(n)]*(•) with n ≤ 5. The low-lying excited states of this system in the adiabatic representation are densely quasi-degenerate due to the presence of the Rydberg-like diffused states in ammonia clusters. To treat the dynamics on such highly quasi-degenerate electronic states, we have carried out a large scale semiclassical Ehrenfest dynamics, nonadiabatic electron wavepacket dynamics in terms of very many configuration-state functions, to track the nonadiabatic electron and proton transfer dynamics in the time step of attosecond scale, integrating up to 300 fs. It turns out that the mechanism is more complicated than that referred to as excited-state hydrogen-atom transfer, which is widely accepted now. The pathways of jumping electron and shifting proton nucleus are identified to be mutually different, which necessarily results in charge separation in ammonia clusters after the transitions. The global feature of the present transfer dynamics is fully analyzed as one of the general prototypes of coupled electron-proton transfer in excited states." @default.
- W2312897443 created "2016-06-24" @default.
- W2312897443 creator A5003605861 @default.
- W2312897443 creator A5057039263 @default.
- W2312897443 date "2012-07-25" @default.
- W2312897443 modified "2023-10-01" @default.
- W2312897443 title "Early-Stage Dynamics in Coupled Proton–Electron Transfer from the π–π* State of Phenol to Solvent Ammonia Clusters: A Nonadiabatic Electron Dynamics Study" @default.
- W2312897443 cites W1630369165 @default.
- W2312897443 cites W1967206353 @default.
- W2312897443 cites W1969434680 @default.
- W2312897443 cites W1970538332 @default.
- W2312897443 cites W1971653392 @default.
- W2312897443 cites W1974364060 @default.
- W2312897443 cites W1974735665 @default.
- W2312897443 cites W1990731666 @default.
- W2312897443 cites W1996583702 @default.
- W2312897443 cites W1997997085 @default.
- W2312897443 cites W1998705128 @default.
- W2312897443 cites W1998916301 @default.
- W2312897443 cites W2003196873 @default.
- W2312897443 cites W2004418875 @default.
- W2312897443 cites W2008006945 @default.
- W2312897443 cites W2011764781 @default.
- W2312897443 cites W2015554204 @default.
- W2312897443 cites W2016688873 @default.
- W2312897443 cites W2019839918 @default.
- W2312897443 cites W2022950330 @default.
- W2312897443 cites W2030126197 @default.
- W2312897443 cites W2036722446 @default.
- W2312897443 cites W2038767330 @default.
- W2312897443 cites W2042487644 @default.
- W2312897443 cites W2045917750 @default.
- W2312897443 cites W2048891047 @default.
- W2312897443 cites W2049538980 @default.
- W2312897443 cites W2050511987 @default.
- W2312897443 cites W2050967176 @default.
- W2312897443 cites W2052136925 @default.
- W2312897443 cites W2058947237 @default.
- W2312897443 cites W2067045812 @default.
- W2312897443 cites W2073807976 @default.
- W2312897443 cites W2079919007 @default.
- W2312897443 cites W2082069284 @default.
- W2312897443 cites W2084432725 @default.
- W2312897443 cites W2085110898 @default.
- W2312897443 cites W2086063649 @default.
- W2312897443 cites W2091339637 @default.
- W2312897443 cites W2092697386 @default.
- W2312897443 cites W2119287650 @default.
- W2312897443 cites W2138547814 @default.
- W2312897443 cites W2153850780 @default.
- W2312897443 cites W2334929171 @default.
- W2312897443 cites W4211091797 @default.
- W2312897443 cites W4246098564 @default.
- W2312897443 doi "https://doi.org/10.1021/jp304781m" @default.
- W2312897443 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22784288" @default.
- W2312897443 hasPublicationYear "2012" @default.
- W2312897443 type Work @default.
- W2312897443 sameAs 2312897443 @default.
- W2312897443 citedByCount "36" @default.
- W2312897443 countsByYear W23128974432013 @default.
- W2312897443 countsByYear W23128974432014 @default.
- W2312897443 countsByYear W23128974432015 @default.
- W2312897443 countsByYear W23128974432016 @default.
- W2312897443 countsByYear W23128974432017 @default.
- W2312897443 countsByYear W23128974432018 @default.
- W2312897443 countsByYear W23128974432019 @default.
- W2312897443 countsByYear W23128974432020 @default.
- W2312897443 countsByYear W23128974432021 @default.
- W2312897443 countsByYear W23128974432022 @default.
- W2312897443 crossrefType "journal-article" @default.
- W2312897443 hasAuthorship W2312897443A5003605861 @default.
- W2312897443 hasAuthorship W2312897443A5057039263 @default.
- W2312897443 hasConcept C110010208 @default.
- W2312897443 hasConcept C121332964 @default.
- W2312897443 hasConcept C123669783 @default.
- W2312897443 hasConcept C145148216 @default.
- W2312897443 hasConcept C147120987 @default.
- W2312897443 hasConcept C147597530 @default.
- W2312897443 hasConcept C159467904 @default.
- W2312897443 hasConcept C178790620 @default.
- W2312897443 hasConcept C181500209 @default.
- W2312897443 hasConcept C184779094 @default.
- W2312897443 hasConcept C185592680 @default.
- W2312897443 hasConcept C198291218 @default.
- W2312897443 hasConcept C2776640939 @default.
- W2312897443 hasConcept C2779482579 @default.
- W2312897443 hasConcept C2780263894 @default.
- W2312897443 hasConcept C41999313 @default.
- W2312897443 hasConcept C54516573 @default.
- W2312897443 hasConcept C59593255 @default.
- W2312897443 hasConcept C62520636 @default.
- W2312897443 hasConcept C70747811 @default.
- W2312897443 hasConcept C72319582 @default.
- W2312897443 hasConcept C75473681 @default.
- W2312897443 hasConceptScore W2312897443C110010208 @default.
- W2312897443 hasConceptScore W2312897443C121332964 @default.
- W2312897443 hasConceptScore W2312897443C123669783 @default.
- W2312897443 hasConceptScore W2312897443C145148216 @default.