It has been long established that the transition state for an activated reaction controls the
overall reactivity, serving as the bottleneck for reaction flux. However, the role of the …

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 …

The hydrogen abstraction reaction of the cyano radical with molecules of ethane presents
some interesting points in the chemistry from ultra-cold to combustion environments …

The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE)
of the CN+ C2H6 gas-phase hydrogen abstraction reaction was theoretically determined …

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) …

By including anharmonicity and Coriolis coupling terms, we have improved our earlier quasi-
classical method for vibrational mode analysis in polyatomic species, which was based on a …

A new full-dimensional potential energy surface for the title reaction has been constructed
using the modified Shepard interpolation scheme. Energies and derivatives were calculated …

A new potential energy surface for the gas-phase F (2P)+ CH4 reaction and its deuterated
analogues is reported, and its kinetics and dynamics are studied exhaustively. This …

Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction:
A seven-dimensional time-dependent wave packet study | The Journal of Chemical Physics | AIP …

Reactions between methane and various radicals have become the workhorse in our
understanding of mode specificity and bond selectivity in bimolecular reactions. In this work …