Matches in SemOpenAlex for { <https://semopenalex.org/work/W1982711310> ?p ?o ?g. }
- W1982711310 endingPage "13656" @default.
- W1982711310 startingPage "13656" @default.
- W1982711310 abstract "A quantum reactive dynamics, six-degrees-of-freedom, time-dependent wavepacket propagation method is applied to study the Cl + CH(4) → HCl + CH(3) reaction on the newly published potential energy surface by Czakó and Bowman [Science, 2011, 334, 343; J. Chem. Phys., 2012, 136, 044307]. We confirm not only the experimental speculation of the reactive resonance by observing a prominent resonance peak on the ground state reaction probability, but also the experimental and quasi-classical trajectory finding that at lower total scattering energy the translational energy drives the reactivity more than the vibrational energy for this late barrier reaction. The vibrational motions of CH(4) enhance the reactivity, and the C-H stretching motion has the biggest impact on the reactivity. The vibrational energy overall plays a more efficient role in the reactivity than the translational energy except at the lower scattering energy. The energy-shift approximation is employed to obtain an approximate full-dimensional cumulative reaction probability based on the six dimensional calculation. The calculated thermal rate coefficients agree very well with experimental measurements after using experimental vibrational frequencies and zero point energy to correct the reactant vibrational partition function and to convert the energy for the full dimensional cumulative reaction probability." @default.
- W1982711310 created "2016-06-24" @default.
- W1982711310 creator A5003189060 @default.
- W1982711310 creator A5043854737 @default.
- W1982711310 creator A5085144065 @default.
- W1982711310 date "2012-01-01" @default.
- W1982711310 modified "2023-10-16" @default.
- W1982711310 title "Quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants" @default.
- W1982711310 cites W122833120 @default.
- W1982711310 cites W1530705750 @default.
- W1982711310 cites W1565486215 @default.
- W1982711310 cites W1614158056 @default.
- W1982711310 cites W1674574143 @default.
- W1982711310 cites W1676149739 @default.
- W1982711310 cites W1966731991 @default.
- W1982711310 cites W1970363742 @default.
- W1982711310 cites W1971611519 @default.
- W1982711310 cites W1976471936 @default.
- W1982711310 cites W1982620200 @default.
- W1982711310 cites W1986748826 @default.
- W1982711310 cites W1991782975 @default.
- W1982711310 cites W1998703367 @default.
- W1982711310 cites W2002200832 @default.
- W1982711310 cites W2006777371 @default.
- W1982711310 cites W2007100348 @default.
- W1982711310 cites W2008452388 @default.
- W1982711310 cites W2018591912 @default.
- W1982711310 cites W2019988581 @default.
- W1982711310 cites W2021278364 @default.
- W1982711310 cites W2029799084 @default.
- W1982711310 cites W2031385327 @default.
- W1982711310 cites W2036397860 @default.
- W1982711310 cites W2038134649 @default.
- W1982711310 cites W2039934789 @default.
- W1982711310 cites W2040870860 @default.
- W1982711310 cites W2049336078 @default.
- W1982711310 cites W2052176224 @default.
- W1982711310 cites W2053932251 @default.
- W1982711310 cites W2056508684 @default.
- W1982711310 cites W2059405111 @default.
- W1982711310 cites W2059882136 @default.
- W1982711310 cites W2060848994 @default.
- W1982711310 cites W2063174812 @default.
- W1982711310 cites W2065372329 @default.
- W1982711310 cites W2070082996 @default.
- W1982711310 cites W2072667869 @default.
- W1982711310 cites W2073777025 @default.
- W1982711310 cites W2074759848 @default.
- W1982711310 cites W2077158926 @default.
- W1982711310 cites W2082647258 @default.
- W1982711310 cites W2087225946 @default.
- W1982711310 cites W2088256008 @default.
- W1982711310 cites W2092669319 @default.
- W1982711310 cites W2094053400 @default.
- W1982711310 cites W2099392360 @default.
- W1982711310 cites W2118912334 @default.
- W1982711310 cites W2142947336 @default.
- W1982711310 cites W2160109099 @default.
- W1982711310 cites W2168111726 @default.
- W1982711310 cites W4247768341 @default.
- W1982711310 doi "https://doi.org/10.1039/c2cp41917c" @default.
- W1982711310 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22964797" @default.
- W1982711310 hasPublicationYear "2012" @default.
- W1982711310 type Work @default.
- W1982711310 sameAs 1982711310 @default.
- W1982711310 citedByCount "42" @default.
- W1982711310 countsByYear W19827113102013 @default.
- W1982711310 countsByYear W19827113102014 @default.
- W1982711310 countsByYear W19827113102015 @default.
- W1982711310 countsByYear W19827113102016 @default.
- W1982711310 countsByYear W19827113102017 @default.
- W1982711310 countsByYear W19827113102018 @default.
- W1982711310 countsByYear W19827113102019 @default.
- W1982711310 countsByYear W19827113102020 @default.
- W1982711310 countsByYear W19827113102021 @default.
- W1982711310 countsByYear W19827113102022 @default.
- W1982711310 countsByYear W19827113102023 @default.
- W1982711310 crossrefType "journal-article" @default.
- W1982711310 hasAuthorship W1982711310A5003189060 @default.
- W1982711310 hasAuthorship W1982711310A5043854737 @default.
- W1982711310 hasAuthorship W1982711310A5085144065 @default.
- W1982711310 hasConcept C106978608 @default.
- W1982711310 hasConcept C121332964 @default.
- W1982711310 hasConcept C125277925 @default.
- W1982711310 hasConcept C139210041 @default.
- W1982711310 hasConcept C142724271 @default.
- W1982711310 hasConcept C148898269 @default.
- W1982711310 hasConcept C178790620 @default.
- W1982711310 hasConcept C184779094 @default.
- W1982711310 hasConcept C185592680 @default.
- W1982711310 hasConcept C204787440 @default.
- W1982711310 hasConcept C2776910235 @default.
- W1982711310 hasConcept C32909587 @default.
- W1982711310 hasConcept C37798101 @default.
- W1982711310 hasConcept C62520636 @default.
- W1982711310 hasConcept C71924100 @default.
- W1982711310 hasConcept C83581075 @default.
- W1982711310 hasConcept C93391505 @default.