scholarly journals Reaction channels of the potential energy surface: application of Newton trajectories

2004 ◽  
Vol 683 (1-3) ◽  
pp. 1-13 ◽  
Author(s):  
Michael Hirsch ◽  
Wolfgang Quapp
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Application ◽  
Reaction Channels

Theoretical investigation on the reaction of HS+ with CH3NH2

2014 ◽  
Vol 68 (1) ◽  
Author(s):  
Li-Li Zhang ◽  
Hui-Ling Liu ◽  
Hao Tang ◽  
Xu-Ri Huang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
The Other ◽  
Stationary Points ◽  
Title Reaction ◽  
Singlet Potential Energy Surface ◽  
Reaction Channels ◽  
Energy Surfaces

AbstractThe singlet and triplet potential energy surfaces for the reaction of HS+ with the simplest primary amine, CH3NH2, were determined at the CCSD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) and QCISD/6-311G(d,p) geometries. All possible reaction channels were explored. The results show that three paths on the singlet potential energy surface and one path on the triplet potential energy surface are competitive. These four feasible paths provide products which are presented in the paper and they are consistent with previous experimental results. On the other hand, the stationary points involved in the most favourable path all lie below those of the reactant and thus the title reaction is expected to be rapid, which is also consistent with the experiment.

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