High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector …
To provide a systematic and rigorous re-examination of the well-known Polanyi's rules,
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …
Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy …
The dynamics of a combustion reaction, namely, O (3P)+ CH4→ OH+ CH3, is investigated
with an eight-dimensional quantum model that includes representatives of all vibrational …
with an eight-dimensional quantum model that includes representatives of all vibrational …
Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH
The exothermic F+ H2O→ HF+ OH reaction has a decidedly “early” or “reactant-like” barrier.
According to a naïve interpretation of the Polanyi's rules, translational energy would be …
According to a naïve interpretation of the Polanyi's rules, translational energy would be …
An accurate potential energy surface and ring polymer molecular dynamics study of the Cl+ CH 4→ HCl+ CH 3 reaction
The reaction Cl+ CH4→ HCl+ CH3, a prototypical bimolecular reaction, has been
established as an important proving ground for studying chemical reaction kinetics and …
established as an important proving ground for studying chemical reaction kinetics and …
Quantum dynamics study of the Cl+ CH 4→ HCl+ CH 3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants
F Meng, W Yan, D Wang - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
A quantum reactive dynamics, six-degrees-of-freedom, time-dependent wavepacket
propagation method is applied to study the Cl+ CH4→ HCl+ CH3 reaction on the newly …
propagation method is applied to study the Cl+ CH4→ HCl+ CH3 reaction on the newly …
An eight-dimensional quantum dynamics study of the Cl+ CH4→ HCl+ CH3 reaction
N Liu, M Yang - The Journal of Chemical Physics, 2015 - pubs.aip.org
In this work, the later-barrier reaction Cl+ CH 4→ HCl+ CH 3 is investigated with an eight-
dimensional quantum dynamics method [R. Liu et al., J. Chem. Phys. 137, 174113 (2012)] …
dimensional quantum dynamics method [R. Liu et al., J. Chem. Phys. 137, 174113 (2012)] …
Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3 (X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from …
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 …
understanding of mode specificity and bond selectivity in bimolecular reactions. In this work …
Potential energy surface, kinetics, and dynamics study of the Cl+ CH4→ HCl+ CH3 reaction
A modified and recalibrated potential energy surface for the gas-phase Cl+ CH 4→ H Cl+
CH 3 reaction is reported and tested. It is completely symmetric with respect to the …
CH 3 reaction is reported and tested. It is completely symmetric with respect to the …
[HTML][HTML] Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+ CHD3 reaction
The effects of the reactant bending excitations in the F+ CHD 3 reaction are investigated by
crossed molecular beam experiments and quasiclassical trajectory (QCT) calculations using …
crossed molecular beam experiments and quasiclassical trajectory (QCT) calculations using …