Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers—Implementation and Analysis of Functionals and Extrapolation Procedures

2010 ◽  
Vol 6 (7) ◽  
pp. 1951-1965 ◽  
Author(s):  
Roberto Peverati ◽  
Marina Macrina ◽  
Kim K. Baldridge
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Energy Surfaces

Interaction of NO(A Σ2+) with rare gas atoms: Potential energy surfaces and spectroscopy

2008 ◽  
Vol 129 (24) ◽  
pp. 244303 ◽  
Author(s):  
Jacek Kłos ◽  
Millard H. Alexander ◽  
Ramón Hernández-Lamoneda ◽  
Timothy G. Wright
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Rare Gas Atoms ◽  
Energy Surfaces

scholarly journals Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4206
Author(s):  
Debasish Koner ◽  
Lizandra Barrios ◽  
Tomás González-Lezana ◽  
Aditya N. Panda
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Reactive Scattering ◽  
Crucial Importance ◽  
Energy Surfaces ◽  
State Of Art ◽  
Numerical Approaches

The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

Potential energy surfaces for the benzene–rare gas systems

2003 ◽  
Vol 367 (3-4) ◽  
pp. 405-413 ◽  
Author(s):  
F. Pirani ◽  
M. Porrini ◽  
S. Cavalli ◽  
M. Bartolomei ◽  
D. Cappelletti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Energy Surfaces

Rare gas–dihalogen potential energy surfaces

1999 ◽  
Vol 1 (23) ◽  
pp. 5263-5276 ◽  
Author(s):  
Andreas Rohrbacher ◽  
Jason Williams ◽  
Kenneth C. Janda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Energy Surfaces

Potential energy surfaces for interactions of H2O with H2, N2 and O2: A hyperspherical harmonics representation, and a minimal model for the H2O–rare-gas-atom systems

2012 ◽  
Vol 990 ◽  
pp. 53-61 ◽  
Author(s):  
Patricia R.B. Barreto ◽  
Alessandra F. Albernaz ◽  
Amedeo Capobianco ◽  
Federico Palazzetti ◽  
Andrea Lombardi ◽  
...  
Keyword(s):  
Potential Energy ◽  
Minimal Model ◽  
Potential Energy Surfaces ◽  
Rare Gas ◽  
Hyperspherical Harmonics ◽  
Energy Surfaces
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