The gas-phase reaction of silylene with acetaldehyde. Part 1. Direct rate studies, isotope effects, RRKM modelling and ab initio studies of the potential energy surface

2001 ◽  
Vol 3 (12) ◽  
pp. 2343-2351 ◽  
Author(s):  
R. Becerra ◽  
J. P. Cannady ◽  
R. Walsh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Isotope Effects ◽  
Phase Reaction ◽  
Gas Phase Reaction

Potential energy surface and thermochemistry for the direct gas phase reaction of germane and water

2009 ◽  
Vol 20 (5) ◽  
pp. 851-858 ◽  
Author(s):  
Bhaskar Mondal ◽  
Indranil Bhattacharyya ◽  
Deepanwita Ghosh ◽  
Abhijit K. Das
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Phase Reaction ◽  
Gas Phase Reaction

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.

Bicyclo[2.1.1]hex-1-yl Cation: an Ab Initio Study of the C6H9+ Potential-Energy Surface

1993 ◽  
Vol 46 (8) ◽  
pp. 1301 ◽  
Author(s):  
CH Schiesser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Energy Surface ◽  
Molecular Orbital Theory ◽  
Extensive Investigation ◽  
Ab Initio Study ◽  
Orbital Theory

An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory.

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

2017 ◽  
Vol 19 (29) ◽  
pp. 19341-19351 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Yury V. Suleimanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Cyano Radical ◽  
Hydrogen Abstraction Reaction

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

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