Grupo de Cinética y Dinámica de la Universidad de Extremadura

22/09/2022

El galardón pretende ser la máxima distinción dentro del campo de la supercomputación en España y reconoce a investigadores o instituciones que hayan contribuido de manera muy destacada a la investigación, desarrollo o difusión de la supercomputación en España

22/09/2022

Congratulations¡¡¡¡

La distinción está destinada a personas o instituciones que hayan «contribuido de manera muy destacada a la investigación, desarrollo o difusión de la supercomputación e

13/06/2022

Espinosa-Garcia, J.; Rangel, C.; Corchado, J.C. Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review. Molecules 2022, 27, 3773. https://doi.org/10.3390/molecules27123773

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), Cl(2P), O(3P) and OH, and focusing attention mainly on the theoretical developments. These bimolecular reacti...

18/04/2022

Our new Physical Chemistry Chemical Physics article:
Theoretical study of the O(3P) + SiH4 reaction: global potential energy surface, kinetics and dynamics study - now published in Physical Chemistry Chemical Physics

In order to understand the gas-phase hydrogen abstraction reaction between O(3P) and silane we began by developing the first full-dimensional analytical potential energy surface, named PES-2022. It is basically a valence bond function augmented with molecular mechanic terms describing in an intuitiv...

14/02/2021

Espinosa-Garcia, J.; Rangel, C.; Garcia-Chamorro, M.; Corchado, J.C. Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface. Molecules 2021, 26, 994. https://doi.org/10.3390/molecules2604099

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for the first time. This surface is sym...

01/10/2020

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface - now published in Physical Chemistry Chemical Physics
J. Espinosa-Garcia, C. Rangel, J. C. Corchado & M. Garcia-Chamorro

A new analytical potential energy surface was developed for the first time for the nine-body O(3P) + C2H6 hydrogen abstraction reaction, named PES-2020, which was fitted to explicitly-correlated high-level electronic structure calculations. This surface simulates the topography of the reactive syste...

16/09/2019

QCT study of the vibrational and translational role in the H + C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions

Espinosa-Garcia, J., Calle-Cancho, J. & Corchado, J.C. Theor Chem Acc (2019) 138: 116.

Two important issues were analysed in the title reaction: the effects of vibrational excitation, associated with mode selectivity, and the role of translational energy, associated with Polanyi’s...

30/08/2019

State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions

Corchado, J.C., Chamorro, M.G., Rangel, C. et al. Theor Chem Acc (2019) 138: 26.

Using quasi-classical trajectory calculations on a recently developed full-dimensional potential energy surface, the effects of ethane reactant vibrational excitation, ν5 = 1, on the dynamics of the...

24/07/2018

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

J Espinosa-Garcia, Jose Carlos Corchado, Moises Garcia-Chamorro and Cipriano Rangel

An exhaustive kinetics study was performed for the title reaction using two theoretical approaches: variational transition-state theory and quasi-classical trajectory calculations, based on an original new analytical full-dimensional potential energy surface, named PES-2018, which has been fitted to...

06/03/2018

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.
Joaquin Espinosa-Garcia , Emilio Martinez-Nuñez , and Cipriano Rangel

Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment

18/01/2018

Simulation of the experimental imaging results for the OH + CHD3 reaction with a simple and accurate theoretical approach

Laurent Bonnetab and Joaquin Espinosa-Garciac

The OH + CHD3 reaction is among the largest one ever studied at the high-resolution level permitted by imaging techniques [B. Zhang et al., J. Phys. Chem. A, 2005, 109, 8989]. This process involves eighteen configuration space coordinates, which are large enough to make exact quantum scattering calc...

17/01/2018

Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects.

J Espinosa-Garcia and Cipriano Rangel.

Within the Born-Oppenheimer approximation a full-dimensional analytical potential energy surface, PES-2017, was developed for the gas-phase hydrogen abstraction reaction between the chlorine atom and ethane, which is a nine bodies system. This surface presents a valence-bond/molecular mechanics func...