scholarly journals An improved quasi-diabatic representation of the 1, 2, 31A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

2016 ◽  
Vol 144 (12) ◽  
pp. 124312 ◽  
Author(s):  
Xiaolei Zhu ◽  
Christopher L. Malbon ◽  
David R. Yarkony
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Internal Coordinates ◽  
Energy Surfaces ◽  
Diabatic Representation

scholarly journals Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

2019 ◽  
Vol 21 (26) ◽  
pp. 14205-14213 ◽  
Author(s):  
Yafu Guan ◽  
Dong H. Zhang ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
General Algorithm ◽  
Energy Surfaces

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

Adiabatic potential energy surfaces of the vinoxy radical

2005 ◽  
Author(s):  
K. Piechowska ◽  
M.-C. Bacchus-Montabonel ◽  
Y. S. Tergiman ◽  
J. E. Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces

Adiabatic potential-energy surfaces for oxygen on Al(111)

2002 ◽  
Vol 65 (7) ◽  
Author(s):  
Y. Yourdshahyan ◽  
B. Razaznejad ◽  
B. I. Lundqvist
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces
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