Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces

2017 ◽  
Vol 121 (47) ◽  
pp. 9005-9019 ◽  
Author(s):  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Sn2 Reactions ◽  
Analytical Potential ◽  
Energy Surfaces

Modeling of clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of

2007 ◽  
Vol 342 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Ivana Paidarová ◽  
Rudolf Polák ◽  
Barbora Paulíková ◽  
František Karlický ◽  
Karel Oleksy ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
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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