2023
DOI: 10.1021/acs.jpca.3c04328
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Vibrational Mode-Specific Dynamics of the OH + C2H6 Reaction

Balázs Gruber,
Viktor Tajti,
Gábor Czakó

Abstract: We investigate the effects of the initial vibrational excitations on the dynamics of the OH + C2H6 → H2O + C2H5 reaction using the quasi-classical trajectory method and a full-dimensional analytical ab initio potential energy surface. Excitation of the initial CH, CC, and OH stretching modes enhances, slightly inhibits, and does not affect the reactivity, respectively. Translational energy activates the early-barrier title reaction more efficiently than OH and CC stretching excitations, in accord with the Pola… Show more

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Cited by 4 publications
(14 citation statements)
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“…In addition, it also may have different effects on the ground-and excited-state reactions. [40] Due to these uncertainties with the passive methods, other alternatives (for instance, consider also the non-reactive trajectories were no considered).…”
Section: Computational Toolsmentioning
confidence: 99%
See 1 more Smart Citation
“…In addition, it also may have different effects on the ground-and excited-state reactions. [40] Due to these uncertainties with the passive methods, other alternatives (for instance, consider also the non-reactive trajectories were no considered).…”
Section: Computational Toolsmentioning
confidence: 99%
“…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. [16] Additionally, the contributions by Czako's group [18][19][20][21][22] have significantly augmented our understanding of reactions involving ethane. Thus, for the Cl( 2 P 3/2 ) + C 2 H 6 reaction, this group developed a higher-quality PES in 2020, [23] revealing that it is hindered by translational energy (and promoted by vibrational energy), in contrast with our previous results.…”
Section: Introductionmentioning
confidence: 99%
“…We applied the QCT method for several mode-specific studies on post-six-atom reactions 54,90,91,93,[96][97][98][99]102 and below we highlight our representative results. Fig.…”
Section: Vibrational Mode Specificitymentioning
confidence: 99%
“…4 Vibrational mode-specific cross sections and their ratios as a function of collision energy and cross sections as a function of total energy for the X + C 2 H 6 [X = F, Cl, OH] hydrogen-abstraction reactions. 90,91,93 Fig. 5 Normalized vibrational mode-specific product internal (upper panels) and relative translational (lower panels) energy distributions for the X + C 2 H 6 [X = F, Cl, OH] hydrogen-abstraction reactions at a collision energy of 10 kcal mol À1 .…”
Section: Vibrational Mode Specificitymentioning
confidence: 99%
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