Potential energy surfaces and quasiclassical trajectory study of the O + H2+→ OH++ H, OH + H+proton and hydrogen atom transfer reactions and isotopic variants (D2+, HD+)

2014 ◽  
Vol 16 (43) ◽  
pp. 23594-23603 ◽  
Author(s):  
Miguel Paniagua ◽  
Rodrigo Martínez ◽  
Pablo Gamallo ◽  
Miguel González
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Hydrogen Atom Transfer ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Atom 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.

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