QCT study of the vibrational and translational role in the H + C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions

Role of the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study

“…However, when dealing with "central" barriers, we found contradictory results. [11,12] For instance, in the O( 3 P) + CH 4 reaction, translational energy proves to be more effective than vibrational energy, whereas the opposite trend was observed in the H + C 2 H 6 reaction. Even with polyatomic reactions displaying "early" barriers, we encountered contradictory outcomes.…”

“…[16]), there remains a notable scarcity of both theoretical and experimental information regarding reactions involving ethane. In order to delve deeper into this realm, we began by studying a series of ethane reactions [12,17] H + C 2 H 6 and Cl( 2 P) + C 2 H 6 , both featuring a "central" barrier. While the chlorine reaction shows near-similar reactivity enhancement by vibrational and translational energies, our findings in the hydrogen reaction reveal that at lower collision energies, translational energy proves to be more effective than vibrational energy, while at higher collision energies, the opposite holds true-vibrational energy has greater effectiveness, validating Liu's previous conclusions for methane reactions.…”

First-principles mode-specific reaction dynamics

“…64 Nevertheless, several post-six-atom reactions were studied recently by analytical PES-based or direct dynamics approaches, and for some of them even mode-specific computations were also performed. 65–102 Espinosa-García and co-workers 77,78 and/or our group 90,91,93 investigated the mode-specificity in the reactions of ethane (C 2 H 6 ) with H, F, Cl, and OH, while Lu and Li 82 studied the F + CH 3 OH reaction. We also reported mode-specific computations for HBr/HI + C 2 H 5 , 96–98 CH 2 OO + NH 3 99 and post-six-atomic ion–molecule reactions, such as OH − + CH 3 I 102 and F − + CH 3 CH 2 Cl.…”

Direct and steady state rate constants of C2H6 + X (X = H, Cl, OH): influence of the van der Waals well

“…The H + C 2 H 6 reaction is the benchmark system to study the kinetics and dynamics of the polyatomic chemical reaction. [28][29][30] Electronic structure calculations show that there is no van der Waals well in the reactant valley, and the classical potential energy barrier is about 11.9 kcal mol À1 . 14,31 In 2006, Chakraborty et al 28 parametrized an analytical potential energy surface for this reaction, which is a combined valence bond molecular mechanics (CVBMM) surface.…”