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 …
Do Vibrational Excitations of CHD3 Preferentially Promote Reactivity Toward the Chlorine Atom?
The influence of vibrational excitation on chemical reaction dynamics is well understood in
triatomic reactions, but the multiple modes in larger systems complicate efforts toward the …
triatomic reactions, but the multiple modes in larger systems complicate efforts toward the …
Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface
TV Albu, J Espinosa-García, DG Truhlar - Chemical reviews, 2007 - ACS Publications
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 …
reaction1, 2 is a prototype for triatomic reactions, and it is an important reaction in …
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 …
Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations
JC Corchado, J Espinosa-Garcia - Physical Chemistry Chemical …, 2009 - pubs.rsc.org
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 …
classical method for vibrational mode analysis in polyatomic species, which was based on a …
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 …
[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 …
Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia
L Tian, H Song, M Yang - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Vibrational excitation has been established as an efficient way to control the chemical
reaction outcome. Stretching vibration of polyatomic molecules is believed to be efficient to …
reaction outcome. Stretching vibration of polyatomic molecules is believed to be efficient to …
Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH4 Reaction
C Rangel, JC Corchado… - The Journal of Physical …, 2006 - ACS Publications
An exhaustive dynamics study was performed at two collision energies, 1.52 and 2.20 eV,
analyzing the effects of the asymmetric (ν3) stretch mode excitation in the reactivity and …
analyzing the effects of the asymmetric (ν3) stretch mode excitation in the reactivity and …
Imaging the Effects of Bend-Excitation in the F + CD4(vb=0,1) → DF(v) + CD3(v2=1,2) Reactions
F Wang, K Liu - The Journal of Physical Chemistry A, 2013 - ACS Publications
The title reaction was studied over the collisional energy range 0.9–4.0 kcal mol–1, using a
time-sliced velocity-imaging technique in a crossed-beam experiment. Both the integral and …
time-sliced velocity-imaging technique in a crossed-beam experiment. Both the integral and …