Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
The CN (X 2Σ+)+ C2H6 reaction: Dynamics study based on an analytical full-dimensional potential energy surface
J Espinosa-Garcia, C Rangel - The Journal of Chemical Physics, 2023 - pubs.aip.org
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 …
some interesting points in the chemistry from ultra-cold to combustion environments …
Theory Finally Agrees with Experiment for the Dynamics of the Cl + C2H6 Reaction
Since the pioneering reaction dynamics studies of H+ H2 in the 1970s, theory increased the
system size by one atom in every decade arriving to six-atom reactions in the early 2010s …
system size by one atom in every decade arriving to six-atom reactions in the early 2010s …
Vibrational mode-specificity in the dynamics of the Cl+ C2H6→ HCl+ C2H5 reaction
We report a detailed dynamics study on the mode-specificity of the Cl+ C 2 H 6→ HCl+ C 2
H 5 H-abstraction reaction. We perform quasi-classical trajectory simulations using a …
H 5 H-abstraction reaction. We perform quasi-classical trajectory simulations using a …
ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl+ CH3NH2 reaction
T Szűcs, G Czakó - The Journal of Chemical Physics, 2023 - pubs.aip.org
A full-dimensional spin–orbit (SO)-corrected potential energy surface (PES) is developed for
the Cl+ CH 3 NH 2 multi-channel system. Using the new PES, a comprehensive reaction …
the Cl+ CH 3 NH 2 multi-channel system. Using the new PES, a comprehensive reaction …
Kinetics and dynamics study of the OH+ C 2 H 6→ H 2 O+ C 2 H 5 reaction based on an analytical global potential energy surface
To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and
the ethane molecule, an analytical full-dimensional potential energy surface was developed …
the ethane molecule, an analytical full-dimensional potential energy surface was developed …
Dynamics of the Cl+ CH3CN reaction on an automatically-developed full-dimensional ab initio potential energy surface
A full-dimensional analytical potential energy surface (PES) is developed for the Cl+ CH 3
CN reaction following our previous work on the benchmark ab initio characterization of the …
CN reaction following our previous work on the benchmark ab initio characterization of the …
Dynamics of the HCl + C2H5 Multichannel Reaction on a Full-Dimensional Ab Initio Potential Energy Surface
We report a full-dimensional ab initio analytical potential energy surface (PES), which
accurately describes the HCl+ C2H5 multichannel reaction. The new PES is developed by …
accurately describes the HCl+ C2H5 multichannel reaction. The new PES is developed by …
F (2 P)+ C 2 H 6→ HF+ C 2 H 5 kinetics study based on a new analytical potential energy surface
J Espinosa-Garcia, JC Corchado… - Physical Chemistry …, 2018 - pubs.rsc.org
An exhaustive kinetics study was performed for the title reaction using two theoretical
approaches: variational transition-state theory and quasi-classical trajectory calculations …
approaches: variational transition-state theory and quasi-classical trajectory calculations …
State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions
Using quasi-classical trajectory calculations on a recently developed full-dimensional
potential energy surface, the effects of ethane reactant vibrational excitation, ν 5= 1, on the …
potential energy surface, the effects of ethane reactant vibrational excitation, ν 5= 1, on the …