Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005384167> ?p ?o ?g. }
- W2005384167 endingPage "124" @default.
- W2005384167 startingPage "115" @default.
- W2005384167 abstract "The potential energy functions of the electronic ground state as well as the lowest n π* and ππ* excited single states of o-hydroxybenzaldedhyde (OHBA) have been theoretically characterized along the proton transfer (PT) reaction coridnate as well as the reaction coordinate leading to the prefulvenic form. The calculations have been performed with the ab initio complete-active-space self-consistent-field (CASSCF) method and with second-order perturbation theory, employing the CASSCF wave function as the reference state. It is found that the 1ππ* state is almost isoenergetic with the 1nπ* state after vertical excitation of OHBA. The 1ππ* potential energy function is found to be barrierless along the PT reaction coordinate, while the 1nπ* potential energy exhibits a significant barrier. An efficient non-radiative pathway has been identified resulting from strong non-adiabatic interactions between the ground and the excited singlet states along the reaction coordinate to the prefulvenic form of OHBA. It is argued that the consideration of multi-dimensional vibronic interactions is essential for the understanding of the excited state dynamics of OHBA." @default.
- W2005384167 created "2016-06-24" @default.
- W2005384167 creator A5016274435 @default.
- W2005384167 creator A5045788277 @default.
- W2005384167 date "1994-06-01" @default.
- W2005384167 modified "2023-09-25" @default.
- W2005384167 title "Theoretical investigation of potential energy surfaces relevant for excited-state hydrogen transfer in o-hydroxybenzaldehyde" @default.
- W2005384167 cites W1571658817 @default.
- W2005384167 cites W1624272519 @default.
- W2005384167 cites W1966530879 @default.
- W2005384167 cites W1970594354 @default.
- W2005384167 cites W1972504340 @default.
- W2005384167 cites W1973275102 @default.
- W2005384167 cites W1974809119 @default.
- W2005384167 cites W1984228349 @default.
- W2005384167 cites W1984236233 @default.
- W2005384167 cites W1997641598 @default.
- W2005384167 cites W1998829420 @default.
- W2005384167 cites W1999216721 @default.
- W2005384167 cites W1999878902 @default.
- W2005384167 cites W2000592286 @default.
- W2005384167 cites W2001813244 @default.
- W2005384167 cites W2007374681 @default.
- W2005384167 cites W2010462170 @default.
- W2005384167 cites W2011132211 @default.
- W2005384167 cites W2012793287 @default.
- W2005384167 cites W2014840031 @default.
- W2005384167 cites W2015548855 @default.
- W2005384167 cites W2019359281 @default.
- W2005384167 cites W2024624698 @default.
- W2005384167 cites W2028131112 @default.
- W2005384167 cites W2028661224 @default.
- W2005384167 cites W2034605764 @default.
- W2005384167 cites W2037007158 @default.
- W2005384167 cites W2041702907 @default.
- W2005384167 cites W2042810961 @default.
- W2005384167 cites W2047197790 @default.
- W2005384167 cites W2050760351 @default.
- W2005384167 cites W2074075013 @default.
- W2005384167 cites W2075256756 @default.
- W2005384167 cites W2087130395 @default.
- W2005384167 cites W2087472937 @default.
- W2005384167 cites W2090152146 @default.
- W2005384167 cites W2090672719 @default.
- W2005384167 cites W2099833779 @default.
- W2005384167 cites W2118997899 @default.
- W2005384167 cites W2343016463 @default.
- W2005384167 cites W2949897419 @default.
- W2005384167 cites W2951623292 @default.
- W2005384167 cites W3005233939 @default.
- W2005384167 doi "https://doi.org/10.1016/0301-0104(94)00091-3" @default.
- W2005384167 hasPublicationYear "1994" @default.
- W2005384167 type Work @default.
- W2005384167 sameAs 2005384167 @default.
- W2005384167 citedByCount "99" @default.
- W2005384167 countsByYear W20053841672012 @default.
- W2005384167 countsByYear W20053841672013 @default.
- W2005384167 countsByYear W20053841672014 @default.
- W2005384167 countsByYear W20053841672015 @default.
- W2005384167 countsByYear W20053841672016 @default.
- W2005384167 countsByYear W20053841672017 @default.
- W2005384167 countsByYear W20053841672018 @default.
- W2005384167 countsByYear W20053841672019 @default.
- W2005384167 crossrefType "journal-article" @default.
- W2005384167 hasAuthorship W2005384167A5016274435 @default.
- W2005384167 hasAuthorship W2005384167A5045788277 @default.
- W2005384167 hasConcept C109663097 @default.
- W2005384167 hasConcept C113603373 @default.
- W2005384167 hasConcept C121332964 @default.
- W2005384167 hasConcept C125277925 @default.
- W2005384167 hasConcept C147597530 @default.
- W2005384167 hasConcept C152365726 @default.
- W2005384167 hasConcept C174256460 @default.
- W2005384167 hasConcept C178790620 @default.
- W2005384167 hasConcept C181500209 @default.
- W2005384167 hasConcept C184779094 @default.
- W2005384167 hasConcept C18553476 @default.
- W2005384167 hasConcept C185592680 @default.
- W2005384167 hasConcept C2781442258 @default.
- W2005384167 hasConcept C33062035 @default.
- W2005384167 hasConcept C41455181 @default.
- W2005384167 hasConcept C41999313 @default.
- W2005384167 hasConcept C62520636 @default.
- W2005384167 hasConcept C65956243 @default.
- W2005384167 hasConcept C69523127 @default.
- W2005384167 hasConcept C74902906 @default.
- W2005384167 hasConcept C83581075 @default.
- W2005384167 hasConcept C84551667 @default.
- W2005384167 hasConceptScore W2005384167C109663097 @default.
- W2005384167 hasConceptScore W2005384167C113603373 @default.
- W2005384167 hasConceptScore W2005384167C121332964 @default.
- W2005384167 hasConceptScore W2005384167C125277925 @default.
- W2005384167 hasConceptScore W2005384167C147597530 @default.
- W2005384167 hasConceptScore W2005384167C152365726 @default.
- W2005384167 hasConceptScore W2005384167C174256460 @default.
- W2005384167 hasConceptScore W2005384167C178790620 @default.
- W2005384167 hasConceptScore W2005384167C181500209 @default.
- W2005384167 hasConceptScore W2005384167C184779094 @default.