FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049173638> ?p ?o ?g. }

• W2049173638 endingPage "5455" @default.
• W2049173638 startingPage "5442" @default.
• W2049173638 abstract "A novel derivation is provided for the canonical, microcanonical, and energy E and total angular momentum J resolved reactive flux within the variable reaction coordinate transition state theory (VRC-TST) formalism. The use of an alternative representation for the reaction coordinate velocity yields a new expression for the kinematic factor which better illustrates its dependence on the pivot point location, and which can be straightforwardly evaluated. Also, the use of a geometric approach in place of an earlier algebraic one clarifies the derivation as does the use of Lagrange multiplier methodology for the analytic integration over the total angular momentum. Finally, a quaternion representation for the fragment and line-of-centers orientations is employed in place of the Euler angle or internal/external rotational coordinates used in prior studies. The result is an efficient, and particularly easy to implement, methodology for performing variable reaction coordinate transition state theory calculations. Furthermore, the simplicity of the derivation allows for the straightforward generalization to alternative forms for the dividing surface, as is illustrated by deriving the expressions for the cases of elliptical and planar dividing surfaces. Application to the C2H3+H reaction yields results for the total rate coefficient that are generally only 15% greater than those obtained from related trajectory simulations, thereby demonstrating the accuracy of the VRC-TST formalism. Meanwhile, results for the two separate addition channels (frontside and backside) illustrate the difficulty of accurately apportioning the total flux and particularly the inadequacy of canonical predictions for the channel specific optimized dividing surfaces." @default.
• W2049173638 created "2016-06-24" @default.
• W2049173638 creator A5025367077 @default.
• W2049173638 creator A5060098801 @default.
• W2049173638 date "2003-03-07" @default.
• W2049173638 modified "2023-10-18" @default.
• W2049173638 title "Variable reaction coordinate transition state theory: Analytic results and application to the C2H3+H→C2H4 reaction" @default.
• W2049173638 cites W1965751901 @default.
• W2049173638 cites W1981880184 @default.
• W2049173638 cites W1991203099 @default.
• W2049173638 cites W2006802384 @default.
• W2049173638 cites W2009525427 @default.
• W2049173638 cites W2025396755 @default.
• W2049173638 cites W2036894437 @default.
• W2049173638 cites W2038690902 @default.
• W2049173638 cites W2041688184 @default.
• W2049173638 cites W2063500346 @default.
• W2049173638 cites W2082535447 @default.
• W2049173638 cites W2087190554 @default.
• W2049173638 cites W2095518633 @default.
• W2049173638 cites W2126268904 @default.
• W2049173638 cites W2168279434 @default.
• W2049173638 doi "https://doi.org/10.1063/1.1539035" @default.
• W2049173638 hasPublicationYear "2003" @default.
• W2049173638 type Work @default.
• W2049173638 sameAs 2049173638 @default.
• W2049173638 citedByCount "129" @default.
• W2049173638 countsByYear W20491736382012 @default.
• W2049173638 countsByYear W20491736382013 @default.
• W2049173638 countsByYear W20491736382014 @default.
• W2049173638 countsByYear W20491736382015 @default.
• W2049173638 countsByYear W20491736382016 @default.
• W2049173638 countsByYear W20491736382017 @default.
• W2049173638 countsByYear W20491736382018 @default.
• W2049173638 countsByYear W20491736382019 @default.
• W2049173638 countsByYear W20491736382020 @default.
• W2049173638 countsByYear W20491736382021 @default.
• W2049173638 countsByYear W20491736382022 @default.
• W2049173638 countsByYear W20491736382023 @default.
• W2049173638 crossrefType "journal-article" @default.
• W2049173638 hasAuthorship W2049173638A5025367077 @default.
• W2049173638 hasAuthorship W2049173638A5060098801 @default.
• W2049173638 hasConcept C121332964 @default.
• W2049173638 hasConcept C121864883 @default.
• W2049173638 hasConcept C142362112 @default.
• W2049173638 hasConcept C146160929 @default.
• W2049173638 hasConcept C147597530 @default.
• W2049173638 hasConcept C148898269 @default.
• W2049173638 hasConcept C153349607 @default.
• W2049173638 hasConcept C155675718 @default.
• W2049173638 hasConcept C18553476 @default.
• W2049173638 hasConcept C185592680 @default.
• W2049173638 hasConcept C200127275 @default.
• W2049173638 hasConcept C2524010 @default.
• W2049173638 hasConcept C33923547 @default.
• W2049173638 hasConcept C39920418 @default.
• W2049173638 hasConcept C45193367 @default.
• W2049173638 hasConcept C558565934 @default.
• W2049173638 hasConcept C57476982 @default.
• W2049173638 hasConcept C62520636 @default.
• W2049173638 hasConcept C73301696 @default.
• W2049173638 hasConcept C74650414 @default.
• W2049173638 hasConcept C80551277 @default.
• W2049173638 hasConcept C93391505 @default.
• W2049173638 hasConceptScore W2049173638C121332964 @default.
• W2049173638 hasConceptScore W2049173638C121864883 @default.
• W2049173638 hasConceptScore W2049173638C142362112 @default.
• W2049173638 hasConceptScore W2049173638C146160929 @default.
• W2049173638 hasConceptScore W2049173638C147597530 @default.
• W2049173638 hasConceptScore W2049173638C148898269 @default.
• W2049173638 hasConceptScore W2049173638C153349607 @default.
• W2049173638 hasConceptScore W2049173638C155675718 @default.
• W2049173638 hasConceptScore W2049173638C18553476 @default.
• W2049173638 hasConceptScore W2049173638C185592680 @default.
• W2049173638 hasConceptScore W2049173638C200127275 @default.
• W2049173638 hasConceptScore W2049173638C2524010 @default.
• W2049173638 hasConceptScore W2049173638C33923547 @default.
• W2049173638 hasConceptScore W2049173638C39920418 @default.
• W2049173638 hasConceptScore W2049173638C45193367 @default.
• W2049173638 hasConceptScore W2049173638C558565934 @default.
• W2049173638 hasConceptScore W2049173638C57476982 @default.
• W2049173638 hasConceptScore W2049173638C62520636 @default.
• W2049173638 hasConceptScore W2049173638C73301696 @default.
• W2049173638 hasConceptScore W2049173638C74650414 @default.
• W2049173638 hasConceptScore W2049173638C80551277 @default.
• W2049173638 hasConceptScore W2049173638C93391505 @default.
• W2049173638 hasIssue "12" @default.
• W2049173638 hasLocation W20491736381 @default.
• W2049173638 hasOpenAccess W2049173638 @default.
• W2049173638 hasPrimaryLocation W20491736381 @default.
• W2049173638 hasRelatedWork W1512325960 @default.
• W2049173638 hasRelatedWork W1956391101 @default.
• W2049173638 hasRelatedWork W2007985849 @default.
• W2049173638 hasRelatedWork W2049173638 @default.
• W2049173638 hasRelatedWork W2136686194 @default.
• W2049173638 hasRelatedWork W2164933711 @default.
• W2049173638 hasRelatedWork W2260843176 @default.
• W2049173638 hasRelatedWork W2313205730 @default.

• next