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 …
First-principles mode-specific reaction dynamics
Controlling the outcome of chemical reactions by exciting specific vibrational and/or
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
rotational modes of the reactants is one of the major goals of modern reaction dynamics …
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 …
Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review
This paper is a detailed review of the chemistry of medium-size reactive systems using the
following hydrogen abstraction reactions with ethane, X+ C2H6→ HX+ C2H5; X≡ H, F (2P) …
following hydrogen abstraction reactions with ethane, X+ C2H6→ HX+ C2H5; X≡ H, F (2P) …
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI (X 1 Σ+)+ C 2 H 5→ I (2 P 3/2)+ C 2 H 6 reaction
A full-dimensional spin–orbit-corrected analytical coupled-cluster-quality potential energy
surface (PES) is developed for the HI (X1Σ+)+ C2H5→ I (2P3/2)+ C2H6 reaction using the …
surface (PES) is developed for the HI (X1Σ+)+ C2H5→ I (2P3/2)+ C2H6 reaction using the …
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 …
Vibrational mode-specific dynamics of the F (2P3/2)+ C2H6→ HF+ C2H5 reaction
We investigate the competing effect of vibrational and translational excitation and the validity
of the Polanyi rules in the early-and negative-barrier F (2 P 3/2)+ C 2 H 6→ HF+ C 2 H 5 …
of the Polanyi rules in the early-and negative-barrier F (2 P 3/2)+ C 2 H 6→ HF+ C 2 H 5 …
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 …