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 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),...

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

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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