Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+H2 reaction at low temperature

2012 ◽  
Vol 398 ◽  
pp. 186-191 ◽  
Author(s):  
V. Aquilanti ◽  
K.C. Mundim ◽  
S. Cavalli ◽  
D. De Fazio ◽  
A. Aguilar ◽  
...  
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Quantum Tunneling ◽  
Potential Energy Surfaces ◽  
Model Potential ◽  
Activation Energies ◽  
Phenomenological Description ◽  
Energy Surfaces

Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces

2008 ◽  
Vol 129 (6) ◽  
pp. 064303 ◽  
Author(s):  
Dario De Fazio ◽  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Antonio Aguilar ◽  
Josep M. Lucas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Model Potential ◽  
Energy Surfaces

scholarly journals Global ab initio exploration of potential energy surfaces for radical generation in the initial stage of benzene oxidation

RSC Advances ◽  
2019 ◽  
Vol 9 (29) ◽  
pp. 16900-16908
Author(s):  
Hai-Bei Li ◽  
Qingqing Jia
Keyword(s):  
Free Radical ◽  
Low Temperature ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Generation Mechanism ◽  
Benzene Oxidation ◽  
Initial Stage ◽  
Radical Generation ◽  
Energy Surfaces

The radical generation mechanism during benzene oxidation was systematically explored by GRRM strategy, which illustrates that the bridging peroxide C6H6O2 is important for free radical generation at a relatively low temperature.

POTENTIAL-ENERGY SURFACES OF SODIUM CLUSTERS WITH QUADRUPOLE, HEXADECAPOLE, AND TRIAXIAL DEFORMATIONS

1996 ◽  
Vol 03 (01) ◽  
pp. 25-29 ◽  
Author(s):  
S.M. REIMANN ◽  
S. FRAUENDORF
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Correction Method ◽  
Model Potential ◽  
Shell Correction ◽  
Jellium Model ◽  
Sodium Clusters ◽  
Self Consistent ◽  
Particle Spectra ◽  
Energy Surfaces

Combining a modified Nilsson-Clemenger model with the shell-correction method, the potential-energy surfaces of sodium clusters with sizes of up to N = 200 atoms are calculated, including nonaxial deformations. For spherical clusters, the model potential is fitted to the single-particle spectra obtained from microscopically self-consistent Kohn-Sham calculations using the jellium model and the localdensity approximation. Employing the Strutinsky shell-correction method, the surface energy of the jellium model is renormalized to its experimental value. The ground-state shapes are determined by simultaneous minimization of the deformation energies for quadrupole, hexadecapole, and triaxial cluster deformations.

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