A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH → C3 + H

2019 ◽  
Vol 21 (44) ◽  
pp. 24406-24418 ◽  
Author(s):  
C. M. R. Rocha ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Stationary Points ◽  
Schematic Representation

Schematic representation of C3H potential energy surface highlighting stationary points and interconversion pathways.

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

2011 ◽  
Vol 135 (4) ◽  
pp. 044308 ◽  
Author(s):  
Antonio G. S. de Oliveira-Filho ◽  
Yuri A. Aoto ◽  
Fernando R. Ornellas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface
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