Diatomics-in-ionic-systems and ab initio predictions for the stationary points on potential energy surfaces of the (HF)n clusters (n=3–6)

1999 ◽  
Vol 111 (10) ◽  
pp. 4442-4452 ◽  
Author(s):  
Bella L. Grigorenko ◽  
Alexander A. Moskovsky ◽  
Alexander V. Nemukhin
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ionic Systems ◽  
Energy Surfaces

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 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

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

2000 ◽  
Vol 2 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Thomas W. J. Whiteley ◽  
Abigail J. Dobbyn ◽  
J. N. L. Connor ◽  
George C. Schatz
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Energy Surfaces
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