Time-dependent quantum dynamics study of the F + C₂H₆ → HF + C₂H₅ reaction

Abstract

The cross sections of the F + C2H6 → HF + C2H5 reaction obtained using quantum dynamics calculations agree with the quasi-classical trajectory results and the full-dimensional quantum rates are in good agreement with the experimental and theoretical results.

Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C2H6 reaction

“…The smaller reaction probability at very low E coll was also observed in other similar shallow sub-barrier reactions. 9,30,49…”

Full-dimensional potential energy surface development and dynamics for the HBr + C2H5 → Br(2P3/2) + C2H6 reaction

“…However, compared to the experiment, which turned out to be more feasible in the case of larger systems than the accurate computational methods of dynamics investigations, the theory was not capable of performing accurate dynamics simulations of nine-atomic systems until around 2020. [4][5][6][7][8][9][10][11] The dynamics of two other similar chemical reactions have been theoretically investigated in our group: the study on the Cl + C 2 H 6 reaction provided unprecedented agreement with the experiment for the rotational state distribution of the HCl product. 7 In the meanwhile the vibrationally-resolved rotational state distributions of the HF product obtained from the computations agree well with the single-collision experimental data for the v = 1, 2, and 3 states, in the case of the F + C 2 H 6 reaction.…”

“…However, compared to the experiment, which turned out to be more feasible in the case of larger systems than the accurate computational methods of dynamics investigations, the theory was not capable of performing accurate dynamics simulations of nine-atomic systems until around 2020. 4–11…”

Vibrational mode-specific dynamics of the F− + CH3CH2Cl multi-channel reaction

“…Mode specificity has been widely studied for atom + molecule reactions, 1–23 however, the effect of vibrational excitations is less known for ion–molecule reactions, 24–37 such as the bimolecular nucleophilic substitution (S N 2). A typical S N 2 reaction in the gas phase has a submerged transition state as well as deep pre- and post-reaction minima supporting long-lived complex formations, which may undermine the mode-specific behavior.…”