Ab initio potential energy surfaces of charge‐transfer reactions: F++CO→F+CO+

1990 ◽  
Vol 92 (4) ◽  
pp. 2505-2516 ◽  
Author(s):  
Koichi Yamashita ◽  
Keiji Morokuma ◽  
Yasushi Shiraishi ◽  
Isao Kusunoki
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Charge Transfer Reactions ◽  
Energy Surfaces

scholarly journals Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

2017 ◽  
Vol 19 (5) ◽  
pp. 3857-3868 ◽  
Author(s):  
Rodrigo Martínez ◽  
Miguel Paniagua ◽  
Jordi Mayneris-Perxachs ◽  
Pablo Gamallo ◽  
Miguel González
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Hydrogen Atom Transfer ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Title Reaction ◽  
Channel Potential ◽  
Energy Surfaces

The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 12A′′ (OH+ channel) and first excited 12A′ (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us.

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
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