Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X– + NH2Y [X, Y = F, Cl, Br, I] Reactions

2018 ◽  
Vol 122 (7) ◽  
pp. 1886-1895 ◽  
Author(s):  
Bálint Hajdu ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

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),...

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.

Polyatomic ab Initio Complex Potential Energy Surfaces: Illustration of Ultracold Collisions

2017 ◽  
Vol 13 (4) ◽  
pp. 1682-1690 ◽  
Author(s):  
Debarati Bhattacharya ◽  
Anael Ben-Asher ◽  
Idan Haritan ◽  
Mariusz Pawlak ◽  
Arie Landau ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ultracold Collisions ◽  
Energy Surfaces

Ab Initio Complex Potential Energy Surfaces From Standard Quantum Chemistry Packages

2017 ◽  
pp. 321-346 ◽  
Author(s):  
Arie Landau ◽  
Debarati Bhattacharya ◽  
Idan Haritan ◽  
Anael Ben-Asher ◽  
Nimrod Moiseyev
Keyword(s):  
Potential Energy ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Standard Quantum ◽  
Energy Surfaces

scholarly journals Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

2010 ◽  
Vol 133 (12) ◽  
pp. 124311 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Estela Carmona-Novillo ◽  
Marta I. Hernández ◽  
José Campos-Martínez ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
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