FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4310335762> ?p ?o ?g. }

• W4310335762 endingPage "29091" @default.
• W4310335762 startingPage "29084" @default.
• W4310335762 abstract "A full-dimensional spin-orbit-corrected analytical coupled-cluster-quality potential energy surface (PES) is developed for the HI(X1Σ+) + C2H5 → I(2P3/2) + C2H6 reaction using the ROBOSURFER program package, and a quasi-classical trajectory (QCT) study on the new PES is reported. The stationary-point relative energies obtained on the PES reproduce well the benchmark values. Our simulations show that in the 0.5-40 kcal mol-1 collision energy (Ecoll) range, the b = 0 reaction probability, where b denotes the impact parameter, increases first and then stays steady with increasing Ecoll, reaching around 10% when Ecoll = 5 kcal mol-1. No significant Ecoll dependence is observed in the range of 5-40 kcal mol-1. The reaction probabilities decrease monotonically with increasing b, and the maximum b where the reactivity vanishes becomes smaller and smaller as Ecoll increases. Scattering angle distributions show a forward scattering preference, indicating the dominance of the direct stripping mechanism, which is more obvious than in the case of HBr + C2H5 → Br + C2H6. The reaction clearly favors H-side attack over side-on HI and the least-preferred I-side approach, and favors side-on CH3CH2 attack marginally over CH2-side and the least-preferred CH3-side approach at high Ecoll. At low Ecoll, however, the dominant effect of H-side attack becomes weaker, while the side-on CH3CH2 attack becomes comparable with CH2-side and the former is a little less favored when Ecoll = 0.5 kcal mol-1. It turns out that the initial translational energy is converted mostly into product recoil, whereas the reaction energy excites the C2H6 vibration. The vibrational and rotational distributions of the C2H6 product slightly blue-shift as Ecoll increases, and none of the reactive trajectories violates the zero-point energy (ZPE) constraint. The energy transfer in the HI + C2H5 → I + C2H6 reaction is very similar to the case in the HBr + C2H5 → Br + C2H6 system that we investigated recently." @default.
• W4310335762 created "2022-12-08" @default.
• W4310335762 creator A5054094342 @default.
• W4310335762 creator A5075654610 @default.
• W4310335762 date "2022-01-01" @default.
• W4310335762 modified "2023-10-15" @default.
• W4310335762 title "Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X¹Σ⁺) + C₂H₅ → I(²P_3/2) + C₂H₆ reaction" @default.
• W4310335762 cites W114828139 @default.
• W4310335762 cites W1496125841 @default.
• W4310335762 cites W1502169715 @default.
• W4310335762 cites W1514517623 @default.
• W4310335762 cites W1667256009 @default.
• W4310335762 cites W1963688013 @default.
• W4310335762 cites W1971982173 @default.
• W4310335762 cites W1973034612 @default.
• W4310335762 cites W1989224265 @default.
• W4310335762 cites W1995247373 @default.
• W4310335762 cites W1995447922 @default.
• W4310335762 cites W2005857819 @default.
• W4310335762 cites W2008674756 @default.
• W4310335762 cites W2009299244 @default.
• W4310335762 cites W2013636838 @default.
• W4310335762 cites W2021278364 @default.
• W4310335762 cites W2023824988 @default.
• W4310335762 cites W2031927905 @default.
• W4310335762 cites W2032436962 @default.
• W4310335762 cites W2041019582 @default.
• W4310335762 cites W2044940178 @default.
• W4310335762 cites W2048195126 @default.
• W4310335762 cites W2050453167 @default.
• W4310335762 cites W2065922646 @default.
• W4310335762 cites W2069006374 @default.
• W4310335762 cites W2069285294 @default.
• W4310335762 cites W2071221028 @default.
• W4310335762 cites W2081752416 @default.
• W4310335762 cites W2117610958 @default.
• W4310335762 cites W2130255584 @default.
• W4310335762 cites W2165131446 @default.
• W4310335762 cites W2166662356 @default.
• W4310335762 cites W2301093396 @default.
• W4310335762 cites W2508900551 @default.
• W4310335762 cites W2782337100 @default.
• W4310335762 cites W282752868 @default.
• W4310335762 cites W2883728427 @default.
• W4310335762 cites W2902026010 @default.
• W4310335762 cites W2995681595 @default.
• W4310335762 cites W3028295028 @default.
• W4310335762 cites W3049130393 @default.
• W4310335762 cites W3200013892 @default.
• W4310335762 cites W3207796351 @default.
• W4310335762 cites W3213284477 @default.
• W4310335762 cites W4210345419 @default.
• W4310335762 cites W4223990307 @default.
• W4310335762 cites W4296691668 @default.
• W4310335762 doi "https://doi.org/10.1039/d2cp04416a" @default.
• W4310335762 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36440593" @default.
• W4310335762 hasPublicationYear "2022" @default.
• W4310335762 type Work @default.
• W4310335762 citedByCount "4" @default.
• W4310335762 countsByYear W43103357622023 @default.
• W4310335762 crossrefType "journal-article" @default.
• W4310335762 hasAuthorship W4310335762A5054094342 @default.
• W4310335762 hasAuthorship W4310335762A5075654610 @default.
• W4310335762 hasBestOaLocation W43103357621 @default.
• W4310335762 hasConcept C121332964 @default.
• W4310335762 hasConcept C142724271 @default.
• W4310335762 hasConcept C159985019 @default.
• W4310335762 hasConcept C184779094 @default.
• W4310335762 hasConcept C185592680 @default.
• W4310335762 hasConcept C191486275 @default.
• W4310335762 hasConcept C192562407 @default.
• W4310335762 hasConcept C204323151 @default.
• W4310335762 hasConcept C204787440 @default.
• W4310335762 hasConcept C2776910235 @default.
• W4310335762 hasConcept C41952129 @default.
• W4310335762 hasConcept C62520636 @default.
• W4310335762 hasConcept C71924100 @default.
• W4310335762 hasConcept C90167683 @default.
• W4310335762 hasConceptScore W4310335762C121332964 @default.
• W4310335762 hasConceptScore W4310335762C142724271 @default.
• W4310335762 hasConceptScore W4310335762C159985019 @default.
• W4310335762 hasConceptScore W4310335762C184779094 @default.
• W4310335762 hasConceptScore W4310335762C185592680 @default.
• W4310335762 hasConceptScore W4310335762C191486275 @default.
• W4310335762 hasConceptScore W4310335762C192562407 @default.
• W4310335762 hasConceptScore W4310335762C204323151 @default.
• W4310335762 hasConceptScore W4310335762C204787440 @default.
• W4310335762 hasConceptScore W4310335762C2776910235 @default.
• W4310335762 hasConceptScore W4310335762C41952129 @default.
• W4310335762 hasConceptScore W4310335762C62520636 @default.
• W4310335762 hasConceptScore W4310335762C71924100 @default.
• W4310335762 hasConceptScore W4310335762C90167683 @default.
• W4310335762 hasFunder F4320323476 @default.
• W4310335762 hasFunder F4320326762 @default.
• W4310335762 hasFunder F4320336675 @default.
• W4310335762 hasIssue "47" @default.
• W4310335762 hasLocation W43103357621 @default.
• W4310335762 hasLocation W43103357622 @default.

• next