scholarly journals Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

2020 ◽  
Vol 22 (8) ◽  
pp. 4298-4312 ◽  
Author(s):  
Gábor Czakó ◽  
Tibor Győri ◽  
Balázs Olasz ◽  
Dóra Papp ◽  
István Szabó ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ion Molecule Reactions ◽  
Energy Surfaces ◽  
Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

scholarly journals Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

2019 ◽  
Vol 21 (1) ◽  
pp. 396-408 ◽  
Author(s):  
Dóra Papp ◽  
Balázs Gruber ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Halogen Atom ◽  
Stationary Points ◽  
Energy Surfaces

We provide benchmark relative energies for the stationary points of three different channels of the halogen atom + ethane reactions.

scholarly journals A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

2021 ◽  
Author(s):  
Domonkos Attila Tasi ◽  
Csenge Tokaji ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Explicitly Correlated ◽  
High Level ◽  
Energy Surfaces

We provide the first benchmark characterization of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions utilizing the high-level explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVnZ [n = 2(D),...

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