The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit toab initiocalculations

2014 ◽  
Vol 140 (6) ◽  
pp. 064310 ◽  
Author(s):  
Eloisa González-Lavado ◽  
Jose C. Corchado ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Hydrogen Abstraction Reaction

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 13347-13355 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Level Structure ◽  
Valence Bond ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
High Level ◽  
Hydrogen Abstraction Reaction

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies

2014 ◽  
Vol 16 (18) ◽  
pp. 8428-8433 ◽  
Author(s):  
E. Gonzalez-Lavado ◽  
C. Rangel ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Experimental Dynamics ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Hydrogen Abstraction Reaction

QCT calculations on a full-dimensional analytical potential energy surface (PES-2014) reproduce the experimental dynamics at 64.0 kcal mol−1 for the O(3P) + CH4 reaction.

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

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 within the Born–Oppenheimer approximation.

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

2018 ◽  
Vol 20 (6) ◽  
pp. 3925-3938 ◽  
Author(s):  
Cipriano Rangel ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
System P ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Oppenheimer Approximation

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 body system.

Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4 reaction. Comparison with experiments.

2022 ◽  
Author(s):  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Surface Kinetics ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction ◽  
Product Pair

In this paper we study the gas-phase hydrogen abstraction reaction between fluorine atoms and silane in a three-step process: potential energy surface, kinetics and dynamics. Firstly, we developed for the...

DUAL-LEVEL DIRECT DYNAMICS STUDIES ON THE HYDROGEN ABSTRACTION REACTION OF CF3CHFCF3 (HFC-227ea) WITH Cl ATOM

2013 ◽  
Vol 12 (02) ◽  
pp. 1250119
Author(s):  
MASOUD ARABIEH ◽  
MANSOUR ZAHEDI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Rate Coefficients ◽  
Temperature Range ◽  
Direct Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Cl Atom

The hydrogen abstraction reaction of CF3CHFCF3 (HFC-227ea) by Cl atom is studied theoretically over a temperature range of 50–2000 K. The reaction path information such as geometries, gradients, etc. are initially obtained at the BB1K/6-31+G (d,p) level. In order to improve the energies, high level single point energy (SPE) calculations are carried out at BB1K/MG3S on BB1K/6-31+G(d,p) geometries. The rate coefficients are obtained by dual-level direct dynamics approach with the interpolated SPE method at BB1K/MG3S//BB1K/6-31+G(d,p) level. Aforementioned rate coefficients are calculated based on canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results show that for the title reaction, variational effect is small while the tunneling effects are significant at low temperature. In order to investigate the reliability of improved BB1K potential energy surface in predicting barrier height of the reaction, different quantum models built such as QCISD(T)/6-311++G(d,p)//MP2/6-31G(d,p) , QCISD(T)/aug-cc-pv-DZ//MP2/6-31G(d,p) , and MP4SDQ/aug-cc-pv-DZ//MP2/6-31G(d,p) are applied to calculate the rate coefficients of the reaction. The results show the rate coefficients calculated based on MP2 potential energy surface are underestimated as compared to the experimental value. Finally three models are applied to fit the calculated rate coefficients over the temperature range of 50–2000 K. It is shown that the new four-parameter model provided a better temperature dependence than the other expressions. It is expected that obtained theoretical results can be useful for modeling the kinetics nature of the reaction of HFC-227ea and Cl atom over temperature range where no experimental data is accessible.

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