FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028259383> ?p ?o ?g. }

• W2028259383 endingPage "4354" @default.
• W2028259383 startingPage "4347" @default.
• W2028259383 abstract "New quantum chemistry calculations (with a triple zeta plus polarization basis set, and a single and double configuration interaction) have been carried out to determine the equilibrium points and the transition state for the vinylidene (H2C=C:)→acetylene (HC≡CH) isomerization. A classical barrier height (i.e., with no zero point energy effects) of 6.3 kcal/mol is obtained, and application of the Davidson correction for unlinked clusters reduces this to 5.4 kcal/mol. Our best estimate is that the true classical barrier lies in the range 2–4 kcal/mol. The dynamics of the vinylidene/acetylene isomerization is described with the framework of the reaction path Hamiltonian. The lifetime of vinylidene (in its ground vibrational state) with respect to this process is calculated to be 0.24 to 4.6 ps for a classical barrier of 2 to 4 kcal/mol. This lifetime decreases by a factor of ∼2 if one quantum of the CH2 scissors mode of vinylidene is excited, but is predicted to increase somewhat if a quantum of the C–C stretch is excited. These results are all consistent with the recent experimental observation of vinylidene via photodetachment of C2H−2." @default.
• W2028259383 created "2016-06-24" @default.
• W2028259383 creator A5033633287 @default.
• W2028259383 creator A5038005055 @default.
• W2028259383 creator A5044825565 @default.
• W2028259383 creator A5086485887 @default.
• W2028259383 date "1984-05-01" @default.
• W2028259383 modified "2023-10-16" @default.
• W2028259383 title "Vinylidene: Potential energy surface and unimolecular reaction dynamics" @default.
• W2028259383 cites W1972821430 @default.
• W2028259383 cites W1976049579 @default.
• W2028259383 cites W1985115957 @default.
• W2028259383 cites W1987268060 @default.
• W2028259383 cites W1992580384 @default.
• W2028259383 cites W2005978525 @default.
• W2028259383 cites W2008561011 @default.
• W2028259383 cites W2008991700 @default.
• W2028259383 cites W2010840451 @default.
• W2028259383 cites W2017274654 @default.
• W2028259383 cites W2017414403 @default.
• W2028259383 cites W2019698904 @default.
• W2028259383 cites W2021361846 @default.
• W2028259383 cites W2023606366 @default.
• W2028259383 cites W2028563341 @default.
• W2028259383 cites W2035585785 @default.
• W2028259383 cites W2039677600 @default.
• W2028259383 cites W2047728547 @default.
• W2028259383 cites W2056587564 @default.
• W2028259383 cites W2058320429 @default.
• W2028259383 cites W2059605663 @default.
• W2028259383 cites W2062340785 @default.
• W2028259383 cites W2064626933 @default.
• W2028259383 cites W2069517599 @default.
• W2028259383 cites W2078622800 @default.
• W2028259383 cites W2087208667 @default.
• W2028259383 cites W2087743583 @default.
• W2028259383 cites W2091682832 @default.
• W2028259383 cites W2951736627 @default.
• W2028259383 cites W4230151690 @default.
• W2028259383 doi "https://doi.org/10.1063/1.447266" @default.
• W2028259383 hasPublicationYear "1984" @default.
• W2028259383 type Work @default.
• W2028259383 sameAs 2028259383 @default.
• W2028259383 citedByCount "164" @default.
• W2028259383 countsByYear W20282593832012 @default.
• W2028259383 countsByYear W20282593832013 @default.
• W2028259383 countsByYear W20282593832014 @default.
• W2028259383 countsByYear W20282593832015 @default.
• W2028259383 countsByYear W20282593832016 @default.
• W2028259383 countsByYear W20282593832017 @default.
• W2028259383 countsByYear W20282593832018 @default.
• W2028259383 countsByYear W20282593832019 @default.
• W2028259383 countsByYear W20282593832020 @default.
• W2028259383 countsByYear W20282593832021 @default.
• W2028259383 countsByYear W20282593832023 @default.
• W2028259383 crossrefType "journal-article" @default.
• W2028259383 hasAuthorship W2028259383A5033633287 @default.
• W2028259383 hasAuthorship W2028259383A5038005055 @default.
• W2028259383 hasAuthorship W2028259383A5044825565 @default.
• W2028259383 hasAuthorship W2028259383A5086485887 @default.
• W2028259383 hasConcept C121332964 @default.
• W2028259383 hasConcept C125277925 @default.
• W2028259383 hasConcept C126255220 @default.
• W2028259383 hasConcept C126661725 @default.
• W2028259383 hasConcept C130787639 @default.
• W2028259383 hasConcept C147597530 @default.
• W2028259383 hasConcept C147789679 @default.
• W2028259383 hasConcept C152365726 @default.
• W2028259383 hasConcept C161790260 @default.
• W2028259383 hasConcept C178790620 @default.
• W2028259383 hasConcept C181500209 @default.
• W2028259383 hasConcept C184779094 @default.
• W2028259383 hasConcept C185592680 @default.
• W2028259383 hasConcept C2777517455 @default.
• W2028259383 hasConcept C32909587 @default.
• W2028259383 hasConcept C33923547 @default.
• W2028259383 hasConcept C37798101 @default.
• W2028259383 hasConcept C53104380 @default.
• W2028259383 hasConcept C55493867 @default.
• W2028259383 hasConcept C62520636 @default.
• W2028259383 hasConcept C65956243 @default.
• W2028259383 hasConcept C69523127 @default.
• W2028259383 hasConcept C84114770 @default.
• W2028259383 hasConceptScore W2028259383C121332964 @default.
• W2028259383 hasConceptScore W2028259383C125277925 @default.
• W2028259383 hasConceptScore W2028259383C126255220 @default.
• W2028259383 hasConceptScore W2028259383C126661725 @default.
• W2028259383 hasConceptScore W2028259383C130787639 @default.
• W2028259383 hasConceptScore W2028259383C147597530 @default.
• W2028259383 hasConceptScore W2028259383C147789679 @default.
• W2028259383 hasConceptScore W2028259383C152365726 @default.
• W2028259383 hasConceptScore W2028259383C161790260 @default.
• W2028259383 hasConceptScore W2028259383C178790620 @default.
• W2028259383 hasConceptScore W2028259383C181500209 @default.
• W2028259383 hasConceptScore W2028259383C184779094 @default.
• W2028259383 hasConceptScore W2028259383C185592680 @default.
• W2028259383 hasConceptScore W2028259383C2777517455 @default.
• W2028259383 hasConceptScore W2028259383C32909587 @default.

• next