Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994325049> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W1994325049 abstract "Microcanonical transition state theory (µCTST) is used to derive analytical expressions for the excitation functions σ(E) of atom–diatom exchange reactions which are constrained by the potential to near-collinear collisions. To minimize the product flux, the location of the transition state is found variationally (µVTST), and its properties are obtained according to the method of Garrett and Truhlar. The theory is used to analyse the recently measured excitation function for the reaction Cl + ICH3→ ClI + CH3. LEPS surfaces were constructed from the properties of the quasi-diatomic fragments (CH3 was taken as an atom) and by adjusting the Sato parameters to reproduce the experimental threshold energy. Over the post-threshold energy range the variational transition state did not coincide with the barrier, nor did its position change noticeably with energy. The variational microcanonical calculation was done for different subsets of the normal modes of the transition state. Good agreement with experiment is obtained when one considers only the bending modes νB actives in addition to the symmetric stretching νS mode." @default.
- W1994325049 created "2016-06-24" @default.
- W1994325049 creator A5022892232 @default.
- W1994325049 creator A5031107522 @default.
- W1994325049 creator A5049164621 @default.
- W1994325049 creator A5090935249 @default.
- W1994325049 date "1986-01-01" @default.
- W1994325049 modified "2023-09-25" @default.
- W1994325049 title "Microcanonical variational transition state theory: quasi-collinear configurations. Application to the Cl + CH3I → ClI + CH3excitation function" @default.
- W1994325049 doi "https://doi.org/10.1039/f29868201033" @default.
- W1994325049 hasPublicationYear "1986" @default.
- W1994325049 type Work @default.
- W1994325049 sameAs 1994325049 @default.
- W1994325049 citedByCount "1" @default.
- W1994325049 crossrefType "journal-article" @default.
- W1994325049 hasAuthorship W1994325049A5022892232 @default.
- W1994325049 hasAuthorship W1994325049A5031107522 @default.
- W1994325049 hasAuthorship W1994325049A5049164621 @default.
- W1994325049 hasAuthorship W1994325049A5090935249 @default.
- W1994325049 hasConcept C10138342 @default.
- W1994325049 hasConcept C111806078 @default.
- W1994325049 hasConcept C11413529 @default.
- W1994325049 hasConcept C121332964 @default.
- W1994325049 hasConcept C14036430 @default.
- W1994325049 hasConcept C149635348 @default.
- W1994325049 hasConcept C162324750 @default.
- W1994325049 hasConcept C184779094 @default.
- W1994325049 hasConcept C185592680 @default.
- W1994325049 hasConcept C198082294 @default.
- W1994325049 hasConcept C2776900694 @default.
- W1994325049 hasConcept C32909587 @default.
- W1994325049 hasConcept C33923547 @default.
- W1994325049 hasConcept C41008148 @default.
- W1994325049 hasConcept C48103436 @default.
- W1994325049 hasConcept C58312451 @default.
- W1994325049 hasConcept C62520636 @default.
- W1994325049 hasConcept C78458016 @default.
- W1994325049 hasConcept C83581075 @default.
- W1994325049 hasConcept C84551667 @default.
- W1994325049 hasConcept C86803240 @default.
- W1994325049 hasConceptScore W1994325049C10138342 @default.
- W1994325049 hasConceptScore W1994325049C111806078 @default.
- W1994325049 hasConceptScore W1994325049C11413529 @default.
- W1994325049 hasConceptScore W1994325049C121332964 @default.
- W1994325049 hasConceptScore W1994325049C14036430 @default.
- W1994325049 hasConceptScore W1994325049C149635348 @default.
- W1994325049 hasConceptScore W1994325049C162324750 @default.
- W1994325049 hasConceptScore W1994325049C184779094 @default.
- W1994325049 hasConceptScore W1994325049C185592680 @default.
- W1994325049 hasConceptScore W1994325049C198082294 @default.
- W1994325049 hasConceptScore W1994325049C2776900694 @default.
- W1994325049 hasConceptScore W1994325049C32909587 @default.
- W1994325049 hasConceptScore W1994325049C33923547 @default.
- W1994325049 hasConceptScore W1994325049C41008148 @default.
- W1994325049 hasConceptScore W1994325049C48103436 @default.
- W1994325049 hasConceptScore W1994325049C58312451 @default.
- W1994325049 hasConceptScore W1994325049C62520636 @default.
- W1994325049 hasConceptScore W1994325049C78458016 @default.
- W1994325049 hasConceptScore W1994325049C83581075 @default.
- W1994325049 hasConceptScore W1994325049C84551667 @default.
- W1994325049 hasConceptScore W1994325049C86803240 @default.
- W1994325049 hasLocation W19943250491 @default.
- W1994325049 hasOpenAccess W1994325049 @default.
- W1994325049 hasPrimaryLocation W19943250491 @default.
- W1994325049 hasRelatedWork W1655474764 @default.
- W1994325049 hasRelatedWork W1963627183 @default.
- W1994325049 hasRelatedWork W1965935115 @default.
- W1994325049 hasRelatedWork W1969490986 @default.
- W1994325049 hasRelatedWork W1976676466 @default.
- W1994325049 hasRelatedWork W1989188476 @default.
- W1994325049 hasRelatedWork W2008830247 @default.
- W1994325049 hasRelatedWork W2010024189 @default.
- W1994325049 hasRelatedWork W2013071945 @default.
- W1994325049 hasRelatedWork W2036451351 @default.
- W1994325049 hasRelatedWork W2040717533 @default.
- W1994325049 hasRelatedWork W2043336836 @default.
- W1994325049 hasRelatedWork W2045485143 @default.
- W1994325049 hasRelatedWork W2053902734 @default.
- W1994325049 hasRelatedWork W2061705490 @default.
- W1994325049 hasRelatedWork W2061807125 @default.
- W1994325049 hasRelatedWork W2063077347 @default.
- W1994325049 hasRelatedWork W2066481445 @default.
- W1994325049 hasRelatedWork W2088748795 @default.
- W1994325049 hasRelatedWork W2092097173 @default.
- W1994325049 isParatext "false" @default.
- W1994325049 isRetracted "false" @default.
- W1994325049 magId "1994325049" @default.
- W1994325049 workType "article" @default.