FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019945657> ?p ?o ?g. }

• W2019945657 endingPage "9738" @default.
• W2019945657 startingPage "9733" @default.
• W2019945657 abstract "The O( 3 P) + C 2 H 4 reaction, of importance in combustion and atmospheric chemistry, stands out as a paradigm reaction involving triplet- and singlet-state potential energy surfaces (PESs) interconnected by intersystem crossing (ISC). This reaction poses challenges for theory and experiments owing to the ruggedness and high dimensionality of these potentials, as well as the long lifetimes of the collision complexes. Primary products from five competing channels (H + CH 2 CHO, H + CH 3 CO, H 2 + CH 2 CO, CH 3 + HCO, CH 2 + CH 2 O) and branching ratios (BRs) are determined in crossed molecular beam experiments with soft electron-ionization mass-spectrometric detection at a collision energy of 8.4 kcal/mol. As some of the observed products can only be formed via ISC from triplet to singlet PESs, from the product BRs the extent of ISC is inferred. A new full-dimensional PES for the triplet state as well as spin-orbit coupling to the singlet PES are reported, and roughly half a million surface hopping trajectories are run on the coupled singlet-triplet PESs to compare with the experimental BRs and differential cross-sections. Both theory and experiment find almost equal contributions from the two PESs to the reaction, posing the question of how important is it to consider the ISC as one of the nonadiabatic effects for this and similar systems involved in combustion chemistry. Detailed comparisons at the level of angular and translational energy distributions between theory and experiment are presented for the two primary channel products, CH 3 + HCO and H + CH 2 CHO. The agreement between experimental and theoretical functions is excellent, implying that theory has reached the capability of describing complex multichannel nonadiabatic reactions." @default.
• W2019945657 created "2016-06-24" @default.
• W2019945657 creator A5004521183 @default.
• W2019945657 creator A5023212821 @default.
• W2019945657 creator A5038953056 @default.
• W2019945657 creator A5042153720 @default.
• W2019945657 creator A5064654490 @default.
• W2019945657 creator A5072921237 @default.
• W2019945657 creator A5085371320 @default.
• W2019945657 date "2012-06-04" @default.
• W2019945657 modified "2023-10-15" @default.
• W2019945657 title "Intersystem crossing and dynamics in O( ³ P) + C ₂ H ₄ multichannel reaction: Experiment validates theory" @default.
• W2019945657 cites W1518663660 @default.
• W2019945657 cites W1618333673 @default.
• W2019945657 cites W1797838442 @default.
• W2019945657 cites W1964455516 @default.
• W2019945657 cites W1964882117 @default.
• W2019945657 cites W1970542448 @default.
• W2019945657 cites W1982201970 @default.
• W2019945657 cites W1991022349 @default.
• W2019945657 cites W2038527810 @default.
• W2019945657 cites W2039442469 @default.
• W2019945657 cites W2039471082 @default.
• W2019945657 cites W2040165009 @default.
• W2019945657 cites W2040695159 @default.
• W2019945657 cites W2048729049 @default.
• W2019945657 cites W2050771003 @default.
• W2019945657 cites W2059725455 @default.
• W2019945657 cites W2065107782 @default.
• W2019945657 cites W2065753020 @default.
• W2019945657 cites W2066410486 @default.
• W2019945657 cites W2068920655 @default.
• W2019945657 cites W2077416598 @default.
• W2019945657 cites W2083425337 @default.
• W2019945657 cites W2094053400 @default.
• W2019945657 cites W2125092837 @default.
• W2019945657 cites W2125362505 @default.
• W2019945657 cites W2150407957 @default.
• W2019945657 cites W2151404229 @default.
• W2019945657 cites W2304446146 @default.
• W2019945657 cites W2320191474 @default.
• W2019945657 cites W2321083436 @default.
• W2019945657 cites W2332983167 @default.
• W2019945657 cites W605222852 @default.
• W2019945657 doi "https://doi.org/10.1073/pnas.1202672109" @default.
• W2019945657 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3382527" @default.
• W2019945657 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22665777" @default.
• W2019945657 hasPublicationYear "2012" @default.
• W2019945657 type Work @default.
• W2019945657 sameAs 2019945657 @default.
• W2019945657 citedByCount "99" @default.
• W2019945657 countsByYear W20199456572012 @default.
• W2019945657 countsByYear W20199456572013 @default.
• W2019945657 countsByYear W20199456572014 @default.
• W2019945657 countsByYear W20199456572015 @default.
• W2019945657 countsByYear W20199456572016 @default.
• W2019945657 countsByYear W20199456572017 @default.
• W2019945657 countsByYear W20199456572018 @default.
• W2019945657 countsByYear W20199456572019 @default.
• W2019945657 countsByYear W20199456572020 @default.
• W2019945657 countsByYear W20199456572021 @default.
• W2019945657 countsByYear W20199456572022 @default.
• W2019945657 countsByYear W20199456572023 @default.
• W2019945657 crossrefType "journal-article" @default.
• W2019945657 hasAuthorship W2019945657A5004521183 @default.
• W2019945657 hasAuthorship W2019945657A5023212821 @default.
• W2019945657 hasAuthorship W2019945657A5038953056 @default.
• W2019945657 hasAuthorship W2019945657A5042153720 @default.
• W2019945657 hasAuthorship W2019945657A5064654490 @default.
• W2019945657 hasAuthorship W2019945657A5072921237 @default.
• W2019945657 hasAuthorship W2019945657A5085371320 @default.
• W2019945657 hasBestOaLocation W20199456571 @default.
• W2019945657 hasConcept C121332964 @default.
• W2019945657 hasConcept C125277925 @default.
• W2019945657 hasConcept C147597530 @default.
• W2019945657 hasConcept C161522054 @default.
• W2019945657 hasConcept C178790620 @default.
• W2019945657 hasConcept C181500209 @default.
• W2019945657 hasConcept C184779094 @default.
• W2019945657 hasConcept C185592680 @default.
• W2019945657 hasConcept C2777734200 @default.
• W2019945657 hasConcept C32909587 @default.
• W2019945657 hasConcept C33062035 @default.
• W2019945657 hasConcept C37798101 @default.
• W2019945657 hasConcept C73978554 @default.
• W2019945657 hasConcept C76766466 @default.
• W2019945657 hasConcept C84551667 @default.
• W2019945657 hasConceptScore W2019945657C121332964 @default.
• W2019945657 hasConceptScore W2019945657C125277925 @default.
• W2019945657 hasConceptScore W2019945657C147597530 @default.
• W2019945657 hasConceptScore W2019945657C161522054 @default.
• W2019945657 hasConceptScore W2019945657C178790620 @default.
• W2019945657 hasConceptScore W2019945657C181500209 @default.
• W2019945657 hasConceptScore W2019945657C184779094 @default.
• W2019945657 hasConceptScore W2019945657C185592680 @default.
• W2019945657 hasConceptScore W2019945657C2777734200 @default.
• W2019945657 hasConceptScore W2019945657C32909587 @default.
• W2019945657 hasConceptScore W2019945657C33062035 @default.

• next