Matches in SemOpenAlex for { <https://semopenalex.org/work/W2093059092> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W2093059092 endingPage "170" @default.
- W2093059092 startingPage "161" @default.
- W2093059092 abstract "Electronic energies, geometries, and harmonic vibration frequencies for the reactants, products, and transition state for the Cl(3P)+C2H6→C2H5+HCl abstraction reaction were evaluated at the HF and MP2 levels using several correlation consistent polarized-valence basis sets. Single-point calculations at PMP2, MP4, QCISD(T), and CCSD(T) levels were also carried out. The values of the forward activation energies obtained at the MP4/cc-pVTZ, QCISD(T)/cc-pVTZ, and CCSD(T)/cc-pVTZ levels using the MP2/cc-pVTZ structures are equal to −0.1, −0.4, and −0.3 kcal/mol, respectively. The experimental value is equal to 0.3±0.2kcal/mol. We found that the MP2/aug-cc-pVTZ adiabatic vibration energy for the reaction (−2.4 kcal/mol) agrees well with the experimental value −(2.2–2.6) kcal/mol. Rate constants calculated with the zeroth-order interpolated variational transition state (IVTST-0) method are in good agreement with experiment. In general, the theoretical rate constants differ from experiment by, at most, a factor of 2.6." @default.
- W2093059092 created "2016-06-24" @default.
- W2093059092 creator A5063682045 @default.
- W2093059092 creator A5067774496 @default.
- W2093059092 date "2002-03-01" @default.
- W2093059092 modified "2023-09-27" @default.
- W2093059092 title "An ab initio study of the abstraction reaction" @default.
- W2093059092 cites W1967242615 @default.
- W2093059092 cites W1976445040 @default.
- W2093059092 cites W1978728475 @default.
- W2093059092 cites W1980504169 @default.
- W2093059092 cites W1990108848 @default.
- W2093059092 cites W1993251212 @default.
- W2093059092 cites W1995947811 @default.
- W2093059092 cites W2002200832 @default.
- W2093059092 cites W2011079470 @default.
- W2093059092 cites W2019490841 @default.
- W2093059092 cites W2029954080 @default.
- W2093059092 cites W2031856796 @default.
- W2093059092 cites W2039436757 @default.
- W2093059092 cites W2053437320 @default.
- W2093059092 cites W2054230964 @default.
- W2093059092 cites W2062321295 @default.
- W2093059092 cites W2062635466 @default.
- W2093059092 cites W2063090252 @default.
- W2093059092 cites W2064179611 @default.
- W2093059092 cites W2065372329 @default.
- W2093059092 cites W2069006374 @default.
- W2093059092 cites W2069751353 @default.
- W2093059092 cites W2079710471 @default.
- W2093059092 cites W2080742853 @default.
- W2093059092 cites W2083835773 @default.
- W2093059092 cites W2092930273 @default.
- W2093059092 cites W2337431835 @default.
- W2093059092 cites W2952441558 @default.
- W2093059092 cites W3083311034 @default.
- W2093059092 doi "https://doi.org/10.1016/s0166-1280(01)00610-8" @default.
- W2093059092 hasPublicationYear "2002" @default.
- W2093059092 type Work @default.
- W2093059092 sameAs 2093059092 @default.
- W2093059092 citedByCount "10" @default.
- W2093059092 countsByYear W20930590922018 @default.
- W2093059092 countsByYear W20930590922019 @default.
- W2093059092 crossrefType "journal-article" @default.
- W2093059092 hasAuthorship W2093059092A5063682045 @default.
- W2093059092 hasAuthorship W2093059092A5067774496 @default.
- W2093059092 hasConcept C109663097 @default.
- W2093059092 hasConcept C121332964 @default.
- W2093059092 hasConcept C147597530 @default.
- W2093059092 hasConcept C147789679 @default.
- W2093059092 hasConcept C148898269 @default.
- W2093059092 hasConcept C168900304 @default.
- W2093059092 hasConcept C178790620 @default.
- W2093059092 hasConcept C184779094 @default.
- W2093059092 hasConcept C185592680 @default.
- W2093059092 hasConcept C2781442258 @default.
- W2093059092 hasConcept C57476982 @default.
- W2093059092 hasConcept C62520636 @default.
- W2093059092 hasConcept C93391505 @default.
- W2093059092 hasConcept C97355855 @default.
- W2093059092 hasConceptScore W2093059092C109663097 @default.
- W2093059092 hasConceptScore W2093059092C121332964 @default.
- W2093059092 hasConceptScore W2093059092C147597530 @default.
- W2093059092 hasConceptScore W2093059092C147789679 @default.
- W2093059092 hasConceptScore W2093059092C148898269 @default.
- W2093059092 hasConceptScore W2093059092C168900304 @default.
- W2093059092 hasConceptScore W2093059092C178790620 @default.
- W2093059092 hasConceptScore W2093059092C184779094 @default.
- W2093059092 hasConceptScore W2093059092C185592680 @default.
- W2093059092 hasConceptScore W2093059092C2781442258 @default.
- W2093059092 hasConceptScore W2093059092C57476982 @default.
- W2093059092 hasConceptScore W2093059092C62520636 @default.
- W2093059092 hasConceptScore W2093059092C93391505 @default.
- W2093059092 hasConceptScore W2093059092C97355855 @default.
- W2093059092 hasIssue "1-3" @default.
- W2093059092 hasLocation W20930590921 @default.
- W2093059092 hasOpenAccess W2093059092 @default.
- W2093059092 hasPrimaryLocation W20930590921 @default.
- W2093059092 hasRelatedWork W1973827393 @default.
- W2093059092 hasRelatedWork W1994675263 @default.
- W2093059092 hasRelatedWork W1996534202 @default.
- W2093059092 hasRelatedWork W2024631258 @default.
- W2093059092 hasRelatedWork W2057261183 @default.
- W2093059092 hasRelatedWork W2198098624 @default.
- W2093059092 hasRelatedWork W2902076415 @default.
- W2093059092 hasRelatedWork W2912593547 @default.
- W2093059092 hasRelatedWork W3151990368 @default.
- W2093059092 hasRelatedWork W1968063980 @default.
- W2093059092 hasVolume "580" @default.
- W2093059092 isParatext "false" @default.
- W2093059092 isRetracted "false" @default.
- W2093059092 magId "2093059092" @default.
- W2093059092 workType "article" @default.