FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3009898678> ?p ?o ?g. }

• W3009898678 endingPage "5616" @default.
• W3009898678 startingPage "5610" @default.
• W3009898678 abstract "Barrierless unimolecular association reactions are prominent in atmospheric and combustion mechanisms but are challenging for both experiment and kinetics theory. A key datum for understanding the pressure dependence of association and dissociation reactions is the high-pressure limit, but this is often available experimentally only by extrapolation. Here we calculate the high-pressure limit for the addition of a chlorine atom to acetylene molecule (Cl + C2H2→C2H2Cl). This reaction has outer and inner transition states in series; the outer transition state is barrierless, and it is necessary to use different theoretical frameworks to treat the two kinds of transition state. Here we study the reaction in the high-pressure limit using multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) at the outer transition state and reaction-path variational transition state theory (RP-VTST) at the inner turning point; then we combine the results with the canonical unified statistical (CUS) theory. The calculations are based on a density functional validated against the W3X-L method, which is based on coupled cluster theory with single, double, and triple excitations and a quasiperturbative treatment of connected quadruple excitations [CCSDT(Q)], and the computed rate constants are in good agreement with some of the experimental results. The chlorovinyl (C2H2Cl) adduct has two isomers that are equilibrium structures of a double-well C≡C-H bending potential. Two procedures are used to calculate the vibrational partition function of chlorovinyl; one treats the two isomers separately and the other solves the anharmonic energy levels of the double well. We use these results to calculate the standard-state free energy and equilibrium constant of the reaction." @default.
• W3009898678 created "2020-03-13" @default.
• W3009898678 creator A5026436498 @default.
• W3009898678 creator A5053641922 @default.
• W3009898678 creator A5061717048 @default.
• W3009898678 date "2020-03-02" @default.
• W3009898678 modified "2023-10-03" @default.
• W3009898678 title "Association of Cl with C ₂ H ₂ by unified variable-reaction-coordinate and reaction-path variational transition-state theory" @default.
• W3009898678 cites W1512716428 @default.
• W3009898678 cites W1967066099 @default.
• W3009898678 cites W1969695296 @default.
• W3009898678 cites W1970313389 @default.
• W3009898678 cites W1971028212 @default.
• W3009898678 cites W1971563538 @default.
• W3009898678 cites W1975613831 @default.
• W3009898678 cites W1980064757 @default.
• W3009898678 cites W1985864193 @default.
• W3009898678 cites W1989644854 @default.
• W3009898678 cites W1997265188 @default.
• W3009898678 cites W1997484075 @default.
• W3009898678 cites W1997763927 @default.
• W3009898678 cites W1999198192 @default.
• W3009898678 cites W2003439657 @default.
• W3009898678 cites W2004027787 @default.
• W3009898678 cites W2004831015 @default.
• W3009898678 cites W2009032811 @default.
• W3009898678 cites W2009846017 @default.
• W3009898678 cites W2012129602 @default.
• W3009898678 cites W2013071945 @default.
• W3009898678 cites W2015566207 @default.
• W3009898678 cites W2018463887 @default.
• W3009898678 cites W2019125749 @default.
• W3009898678 cites W2019162898 @default.
• W3009898678 cites W2020538707 @default.
• W3009898678 cites W2021629121 @default.
• W3009898678 cites W2029433919 @default.
• W3009898678 cites W2031532764 @default.
• W3009898678 cites W2033489549 @default.
• W3009898678 cites W2034158482 @default.
• W3009898678 cites W2038690902 @default.
• W3009898678 cites W2044115606 @default.
• W3009898678 cites W2048410980 @default.
• W3009898678 cites W2049173638 @default.
• W3009898678 cites W2055524359 @default.
• W3009898678 cites W2056526883 @default.
• W3009898678 cites W2068748035 @default.
• W3009898678 cites W2068839931 @default.
• W3009898678 cites W2069623259 @default.
• W3009898678 cites W2082535447 @default.
• W3009898678 cites W2087735924 @default.
• W3009898678 cites W2136649037 @default.
• W3009898678 cites W2150697053 @default.
• W3009898678 cites W2159514058 @default.
• W3009898678 cites W2313394268 @default.
• W3009898678 cites W2319175010 @default.
• W3009898678 cites W2328937788 @default.
• W3009898678 cites W2331657240 @default.
• W3009898678 cites W2333548363 @default.
• W3009898678 cites W2335144429 @default.
• W3009898678 cites W2462070660 @default.
• W3009898678 cites W253834467 @default.
• W3009898678 cites W254594138 @default.
• W3009898678 cites W2550322764 @default.
• W3009898678 cites W2769154904 @default.
• W3009898678 cites W288766076 @default.
• W3009898678 cites W2896763105 @default.
• W3009898678 cites W2902076415 @default.
• W3009898678 cites W4234357631 @default.
• W3009898678 cites W64526841 @default.
• W3009898678 cites W1985932958 @default.
• W3009898678 doi "https://doi.org/10.1073/pnas.1920018117" @default.
• W3009898678 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7084150" @default.
• W3009898678 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32123079" @default.
• W3009898678 hasPublicationYear "2020" @default.
• W3009898678 type Work @default.
• W3009898678 sameAs 3009898678 @default.
• W3009898678 citedByCount "9" @default.
• W3009898678 countsByYear W30098986782021 @default.
• W3009898678 countsByYear W30098986782022 @default.
• W3009898678 countsByYear W30098986782023 @default.
• W3009898678 crossrefType "journal-article" @default.
• W3009898678 hasAuthorship W3009898678A5026436498 @default.
• W3009898678 hasAuthorship W3009898678A5053641922 @default.
• W3009898678 hasAuthorship W3009898678A5061717048 @default.
• W3009898678 hasBestOaLocation W30098986781 @default.
• W3009898678 hasConcept C102931765 @default.
• W3009898678 hasConcept C121332964 @default.
• W3009898678 hasConcept C125277925 @default.
• W3009898678 hasConcept C132459708 @default.
• W3009898678 hasConcept C134306372 @default.
• W3009898678 hasConcept C147597530 @default.
• W3009898678 hasConcept C147724859 @default.
• W3009898678 hasConcept C147789679 @default.
• W3009898678 hasConcept C148898269 @default.
• W3009898678 hasConcept C152365726 @default.
• W3009898678 hasConcept C161790260 @default.
• W3009898678 hasConcept C178790620 @default.
• W3009898678 hasConcept C184779094 @default.

• next