Semi-empirical potential energy surfaces for hydrogen-atom transfer reactions

1970 ◽  
Vol 2 (3) ◽  
pp. 175-184 ◽  
Author(s):  
Mark Salomon
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Hydrogen Atom Transfer ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Empirical Potential ◽  
Atom Transfer Reactions ◽  
Energy Surfaces ◽  
Semi Empirical

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.

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