Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

The first full-dimensional accurate potential energy surface was developed for the CO + H2O system based on ca. 102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

The quasi-classical trajectory predicts the rate coefficient of the OH + HO2 → H2O + O2 reaction based on a full dimensional accurate PIP-NN PES, which is fit to 108 000 points calculated at the CCSD(T)-F12a/AVTZ level.

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH

The underlying energy flow accounts for the disparate efficiencies of the two stretching modes of the reactant H2O.

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface