This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

The H+ CH4 reaction is a prototype for gas-phase polyatomic reactions, just as the H+ H2
reaction1, 2 is a prototype for triatomic reactions, and it is an important reaction in …

We report a permutationally invariant global potential energy surface (PES) for the H+ CH 4
system based on∼ 63 000 data points calculated at a high ab initio level (UCCSD (T) …

An exhaustive dynamics study was performed at two collision energies, 1.52 and 2.20 eV,
analyzing the effects of the asymmetric (ν3) stretch mode excitation in the reactivity and …

We present a theoretical study of the reactions of hydrogen atoms with methane and ethane
molecules and isotopomers. High-accuracy electronic-structure calculations have been …

The hydrogen abstraction reaction H+CH4⁠. II. Theoretical investigation of the kinetics and
dynamics | The Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella …

The rate constants and kinetic isotope effects of the reaction of methane with four isotopes of
hydrogen, protium (H), deuterium (D), tritium (T), and muonium (Mu), were studied using …

A state-to-state dynamics study was performed at a collision energy of 1.53 eV to analyze
the effect of the C− H stretch mode excitation on the dynamics of the gas-phase H+ CHD3 …

Using an analytical potential energy surface previously developed by our group, namely
PES-2002, we analyzed the gas-phase reaction between a hydrogen atom and …

Purpose–It has been well known that the quantum zero‐point energy (ZPE) cannot be
conserved in simulations of atoms and molecules dynamics based on classical mechanics …