Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004806310> ?p ?o ?g. }
- W2004806310 endingPage "4072" @default.
- W2004806310 startingPage "4061" @default.
- W2004806310 abstract "Various aspects of the intramolecular proton transfer in malonaldehyde have been investigated theoretically within the reaction surface Hamiltonian framework, which was recently applied with a two-dimensional surface to this molecule by Carrington and Miller. The present calculation, which involves a three-dimensional reaction surface and a high level of ab initio accuracy, gives a tunneling splitting which is ∼50% smaller than experiment and a hydrogen/deuterium isotope effect that is within 40% of experiment with no adjustable parameter. The vibrational wave function has been analyzed to extract an effective curvilinear tunneling path on the hypersurface. The path calculations, and other analysis, clearly demonstrate the limitations of one-dimensional models for polyatomic tunneling systems like malonaldehyde. In addition, tunneling splittings have been calculated for excited vibrational states of malonaldehyde, leading to new insight into the multidimensional character of proton transfer." @default.
- W2004806310 created "2016-06-24" @default.
- W2004806310 creator A5013824152 @default.
- W2004806310 creator A5040303956 @default.
- W2004806310 creator A5068927966 @default.
- W2004806310 date "1989-10-01" @default.
- W2004806310 modified "2023-10-15" @default.
- W2004806310 title "A theoretical study of multidimensional nuclear tunneling in malonaldehyde" @default.
- W2004806310 cites W1965187793 @default.
- W2004806310 cites W1970638471 @default.
- W2004806310 cites W1975291195 @default.
- W2004806310 cites W1985251808 @default.
- W2004806310 cites W2006869700 @default.
- W2004806310 cites W2008242785 @default.
- W2004806310 cites W2008561011 @default.
- W2004806310 cites W2011321799 @default.
- W2004806310 cites W2012141412 @default.
- W2004806310 cites W2021361846 @default.
- W2004806310 cites W2024151136 @default.
- W2004806310 cites W2024624698 @default.
- W2004806310 cites W2030170689 @default.
- W2004806310 cites W2037218890 @default.
- W2004806310 cites W2044115606 @default.
- W2004806310 cites W2047299210 @default.
- W2004806310 cites W2047728547 @default.
- W2004806310 cites W2048301286 @default.
- W2004806310 cites W2049262655 @default.
- W2004806310 cites W2052447141 @default.
- W2004806310 cites W2053329711 @default.
- W2004806310 cites W2053648277 @default.
- W2004806310 cites W2059605663 @default.
- W2004806310 cites W2059922275 @default.
- W2004806310 cites W2061716734 @default.
- W2004806310 cites W2064040241 @default.
- W2004806310 cites W2081451065 @default.
- W2004806310 cites W2084685422 @default.
- W2004806310 cites W2089759714 @default.
- W2004806310 cites W2090912545 @default.
- W2004806310 cites W2091058546 @default.
- W2004806310 cites W2093400940 @default.
- W2004806310 cites W2135098885 @default.
- W2004806310 cites W2170334731 @default.
- W2004806310 cites W2949350447 @default.
- W2004806310 cites W2950834163 @default.
- W2004806310 cites W3004641275 @default.
- W2004806310 cites W3004889564 @default.
- W2004806310 cites W3005311673 @default.
- W2004806310 cites W4243372013 @default.
- W2004806310 doi "https://doi.org/10.1063/1.456836" @default.
- W2004806310 hasPublicationYear "1989" @default.
- W2004806310 type Work @default.
- W2004806310 sameAs 2004806310 @default.
- W2004806310 citedByCount "223" @default.
- W2004806310 countsByYear W20048063102012 @default.
- W2004806310 countsByYear W20048063102013 @default.
- W2004806310 countsByYear W20048063102014 @default.
- W2004806310 countsByYear W20048063102015 @default.
- W2004806310 countsByYear W20048063102016 @default.
- W2004806310 countsByYear W20048063102017 @default.
- W2004806310 countsByYear W20048063102018 @default.
- W2004806310 countsByYear W20048063102019 @default.
- W2004806310 countsByYear W20048063102020 @default.
- W2004806310 countsByYear W20048063102021 @default.
- W2004806310 countsByYear W20048063102022 @default.
- W2004806310 countsByYear W20048063102023 @default.
- W2004806310 crossrefType "journal-article" @default.
- W2004806310 hasAuthorship W2004806310A5013824152 @default.
- W2004806310 hasAuthorship W2004806310A5040303956 @default.
- W2004806310 hasAuthorship W2004806310A5068927966 @default.
- W2004806310 hasConcept C113603373 @default.
- W2004806310 hasConcept C120398109 @default.
- W2004806310 hasConcept C121332964 @default.
- W2004806310 hasConcept C126255220 @default.
- W2004806310 hasConcept C130787639 @default.
- W2004806310 hasConcept C147597530 @default.
- W2004806310 hasConcept C178790620 @default.
- W2004806310 hasConcept C181500209 @default.
- W2004806310 hasConcept C183971685 @default.
- W2004806310 hasConcept C184779094 @default.
- W2004806310 hasConcept C185592680 @default.
- W2004806310 hasConcept C2781442258 @default.
- W2004806310 hasConcept C32909587 @default.
- W2004806310 hasConcept C33923547 @default.
- W2004806310 hasConcept C41999313 @default.
- W2004806310 hasConcept C54516573 @default.
- W2004806310 hasConcept C58364064 @default.
- W2004806310 hasConcept C62520636 @default.
- W2004806310 hasConcept C66594872 @default.
- W2004806310 hasConcept C69928629 @default.
- W2004806310 hasConcept C71240020 @default.
- W2004806310 hasConcept C75079739 @default.
- W2004806310 hasConceptScore W2004806310C113603373 @default.
- W2004806310 hasConceptScore W2004806310C120398109 @default.
- W2004806310 hasConceptScore W2004806310C121332964 @default.
- W2004806310 hasConceptScore W2004806310C126255220 @default.
- W2004806310 hasConceptScore W2004806310C130787639 @default.
- W2004806310 hasConceptScore W2004806310C147597530 @default.
- W2004806310 hasConceptScore W2004806310C178790620 @default.