Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics:  The Quest for an Accurate CH5Potential Energy Surface

2007 ◽  
Vol 107 (11) ◽  
pp. 5101-5132 ◽  
Author(s):  
Titus V. Albu ◽  
Joaquín Espinosa-García ◽  
Donald G. Truhlar
Keyword(s):  
Reaction Kinetics ◽  
Computational Chemistry ◽  
Energy Surface ◽  
Kinetics And Dynamics

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.

scholarly journals Single-molecule chemical reaction reveals molecular reaction kinetics and dynamics

2014 ◽  
Vol 5 (1) ◽  
Author(s):  
Yuwei Zhang ◽  
Ping Song ◽  
Qiang Fu ◽  
Mingbo Ruan ◽  
Weilin Xu
Keyword(s):  
Reaction Kinetics ◽  
Chemical Reaction ◽  
Single Molecule ◽  
Molecular Reaction ◽  
Kinetics And Dynamics

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...

Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reaction

2006 ◽  
Vol 124 (12) ◽  
pp. 124306 ◽  
Author(s):  
Cipriano Rangel ◽  
Marta Navarrete ◽  
Jose C. Corchado ◽  
Joaquín Espinosa-García
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Kinetics ◽  
Kinetics And Dynamics

scholarly journals Proton transfer dynamics modified by CH-stretching excitation

2020 ◽  
Vol 22 (22) ◽  
pp. 12382-12388 ◽  
Author(s):  
Tim Michaelsen ◽  
Björn Bastian ◽  
Patrick Strübin ◽  
Jennifer Meyer ◽  
Roland Wester
Keyword(s):  
Physical Chemistry ◽  
Proton Transfer ◽  
Reaction Kinetics ◽  
Fundamental Goal ◽  
Kinetics And Dynamics ◽  
Rovibrational States ◽  
Gaining Insight

Gaining insight how specific rovibrational states influence reaction kinetics and dynamics is a fundamental goal of physical chemistry.

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