MSXα calculation of adiabatic potential energy surfaces of Cu+ in sodium chloride lattice in the a1g subspace. Incidence of the copper–chlorine distance on the electronic structure

1982 ◽  
Vol 77 (5) ◽  
pp. 2460-2465 ◽  
Author(s):  
H. Chermette ◽  
C. Pedrini
Keyword(s):  
Electronic Structure ◽  
Sodium Chloride ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces

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
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