Theoretical dynamics studies of the CH₃ + HBr → CH₄ + Br reaction: integral cross sections, rate constants and microscopic mechanism

Abstract

Quantum and quasiclassical dynamics calculations have been performed for the reaction of HBr with CH3. The accurate ab-initio-based potential energy surface function developed earlier for this reaction displays a potential...

Reactive and Nonreactive Collisions between NO(X2Π) and O(3P) under Hyperthermal Conditions

“…This is easy to understand as the inelastic and exchange channels visit the deep ONO well, but capture by this well does not easily lead to the abstraction channel because of the high barrier to the N + O 2 asymptote. To further confirm the formation of the ONO species in the inelastic and exchange channels, we have plotted the minimum potential along the trajectories 41 vs the impact parameters in the Supporting Information. The results clearly indicate that the ready access of the deep well in these two channels, but not in the abstraction channel.…”

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

“…At temperatures between 600 and 3200 K, the QCT rate coefficients display positive activation energies. Very recently, Gao et al 21 performed quantum and quasi-classical dynamics calculations for this reaction and very good agreement was found between the two approaches.…”

“…Very recently, Gao at al. 21 performed quantum and quasi-classical dynamics calculations for this reaction and very good agreement was found between the two approaches. The cross sections were found to diverge when E coll decreases, indicating that the reactant attraction is responsible for the dynamics at low E coll .…”

Theoretical vibrational mode-specific dynamics studies for the HBr + C2H5 reaction

“…Using the same PES, the integral cross sections were calculated by both a six-degree-of-freedom reduced-dimensional quantum dynamics and the QCT method and very good agreement was found between the two approaches. 19 The cross sections were found to diverge when the collision energy decreases, indicating that the reactant attraction is responsible for the dynamics at low collision energy. The quantum mechanical and the quasi-classical rate constants also agree very well and almost exactly reproduce the experimental results at low temperatures up to 540 K.…”