Matches in SemOpenAlex for { <https://semopenalex.org/work/W2043228120> ?p ?o ?g. }
- W2043228120 endingPage "136" @default.
- W2043228120 startingPage "130" @default.
- W2043228120 abstract "A modification of the statistical approach to the direct calculation of thermal rate constants [J. Chem. Phys 110, 88 (1998)] is presented. Within this approach, the trace in the flux-correlation function is evaluated by iterative diagonalization in the (strongly interacting) internal degrees of freedom and by a statistical sampling scheme in the (weekly interacting) rotational degrees of freedom. The wave packet dynamics is calculated employing the multiconfigurational time-dependent Hartree (MCTDH) approach. The O+HCl→OH+Cl reaction is studied. This mixed approach is found to be more efficient and accurate than the purely statistical approach. The accuracy of the J-shifting approximation, the modified J-shifting approximation, and the K-conserving approximation is investigated in detail between 200 and 700 K." @default.
- W2043228120 created "2016-06-24" @default.
- W2043228120 creator A5002847086 @default.
- W2043228120 creator A5015138670 @default.
- W2043228120 date "2000-01-01" @default.
- W2043228120 modified "2023-10-16" @default.
- W2043228120 title "Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl→OH+Cl" @default.
- W2043228120 cites W1549000701 @default.
- W2043228120 cites W164898999 @default.
- W2043228120 cites W1963760432 @default.
- W2043228120 cites W1965026989 @default.
- W2043228120 cites W1969496235 @default.
- W2043228120 cites W1972539675 @default.
- W2043228120 cites W1977031694 @default.
- W2043228120 cites W1988996307 @default.
- W2043228120 cites W1998126383 @default.
- W2043228120 cites W2006941678 @default.
- W2043228120 cites W2010220407 @default.
- W2043228120 cites W2015546823 @default.
- W2043228120 cites W2015659061 @default.
- W2043228120 cites W2018262525 @default.
- W2043228120 cites W2021236107 @default.
- W2043228120 cites W2022630527 @default.
- W2043228120 cites W2036281255 @default.
- W2043228120 cites W2046954435 @default.
- W2043228120 cites W2063726039 @default.
- W2043228120 cites W2074042446 @default.
- W2043228120 cites W2075929048 @default.
- W2043228120 cites W2082647258 @default.
- W2043228120 cites W2085286010 @default.
- W2043228120 cites W2092370246 @default.
- W2043228120 cites W2165180793 @default.
- W2043228120 cites W2167979172 @default.
- W2043228120 doi "https://doi.org/10.1063/1.480568" @default.
- W2043228120 hasPublicationYear "2000" @default.
- W2043228120 type Work @default.
- W2043228120 sameAs 2043228120 @default.
- W2043228120 citedByCount "71" @default.
- W2043228120 countsByYear W20432281202012 @default.
- W2043228120 countsByYear W20432281202013 @default.
- W2043228120 countsByYear W20432281202014 @default.
- W2043228120 countsByYear W20432281202015 @default.
- W2043228120 countsByYear W20432281202016 @default.
- W2043228120 countsByYear W20432281202017 @default.
- W2043228120 countsByYear W20432281202018 @default.
- W2043228120 countsByYear W20432281202019 @default.
- W2043228120 countsByYear W20432281202020 @default.
- W2043228120 countsByYear W20432281202022 @default.
- W2043228120 countsByYear W20432281202023 @default.
- W2043228120 crossrefType "journal-article" @default.
- W2043228120 hasAuthorship W2043228120A5002847086 @default.
- W2043228120 hasAuthorship W2043228120A5015138670 @default.
- W2043228120 hasConcept C106978608 @default.
- W2043228120 hasConcept C113603373 @default.
- W2043228120 hasConcept C120665830 @default.
- W2043228120 hasConcept C121332964 @default.
- W2043228120 hasConcept C121864883 @default.
- W2043228120 hasConcept C126255220 @default.
- W2043228120 hasConcept C138885662 @default.
- W2043228120 hasConcept C14036430 @default.
- W2043228120 hasConcept C140779682 @default.
- W2043228120 hasConcept C145196801 @default.
- W2043228120 hasConcept C147597530 @default.
- W2043228120 hasConcept C148898269 @default.
- W2043228120 hasConcept C159694833 @default.
- W2043228120 hasConcept C185592680 @default.
- W2043228120 hasConcept C208081375 @default.
- W2043228120 hasConcept C33923547 @default.
- W2043228120 hasConcept C41895202 @default.
- W2043228120 hasConcept C62520636 @default.
- W2043228120 hasConcept C75291252 @default.
- W2043228120 hasConcept C78458016 @default.
- W2043228120 hasConcept C86803240 @default.
- W2043228120 hasConcept C93391505 @default.
- W2043228120 hasConcept C94915269 @default.
- W2043228120 hasConceptScore W2043228120C106978608 @default.
- W2043228120 hasConceptScore W2043228120C113603373 @default.
- W2043228120 hasConceptScore W2043228120C120665830 @default.
- W2043228120 hasConceptScore W2043228120C121332964 @default.
- W2043228120 hasConceptScore W2043228120C121864883 @default.
- W2043228120 hasConceptScore W2043228120C126255220 @default.
- W2043228120 hasConceptScore W2043228120C138885662 @default.
- W2043228120 hasConceptScore W2043228120C14036430 @default.
- W2043228120 hasConceptScore W2043228120C140779682 @default.
- W2043228120 hasConceptScore W2043228120C145196801 @default.
- W2043228120 hasConceptScore W2043228120C147597530 @default.
- W2043228120 hasConceptScore W2043228120C148898269 @default.
- W2043228120 hasConceptScore W2043228120C159694833 @default.
- W2043228120 hasConceptScore W2043228120C185592680 @default.
- W2043228120 hasConceptScore W2043228120C208081375 @default.
- W2043228120 hasConceptScore W2043228120C33923547 @default.
- W2043228120 hasConceptScore W2043228120C41895202 @default.
- W2043228120 hasConceptScore W2043228120C62520636 @default.
- W2043228120 hasConceptScore W2043228120C75291252 @default.
- W2043228120 hasConceptScore W2043228120C78458016 @default.
- W2043228120 hasConceptScore W2043228120C86803240 @default.
- W2043228120 hasConceptScore W2043228120C93391505 @default.
- W2043228120 hasConceptScore W2043228120C94915269 @default.