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
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 …
Comprehensive Investigations of the Cl + CH3OH → HCl + CH3O/CH2OH Reaction: Validation of Experiment and Dynamic Insights
Cl+ CH3OH→ HCl+ CH3O/CH2OH is a prototypical multiple-channel reaction.
Experimentally, ample dynamical and kinetic information is available, but there are still many …
Experimentally, ample dynamical and kinetic information is available, but there are still many …
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) …
Full-dimensional MRCI-F12 potential energy surface and dynamics of the F (2P3/2)+ C2H6→ HF+ C2H5 reaction
We report a detailed quasi-classical dynamics study on a new full-dimensional
multireference spin–orbit-corrected potential energy surface (PES) for the F (2 P 3/2)+ C 2 H …
multireference spin–orbit-corrected potential energy surface (PES) for the F (2 P 3/2)+ C 2 H …
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 …
Time-dependent quantum dynamics study of the F+ C 2 H 6→ HF+ C 2 H 5 reaction
D Gao, D Wang - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The reaction probabilities, integral cross sections, energy efficiency and rate constants are
investigated for the F+ C2H6 reaction using the quantum reaction dynamics, wave packet …
investigated for the F+ C2H6 reaction using the quantum reaction dynamics, wave packet …
When Classical Trajectories Get to Quantum Accuracy: The Scattering of H2 on Pd(111)
When elementary reactive processes occur at such low energies that only a few states of
reactants and/or products are available, quantum effects strongly manifest and the standard …
reactants and/or products are available, quantum effects strongly manifest and the standard …