
Digital Library of the
European Council for Modelling and Simulation 
Title: 
Control Of Isomerization In Ensembles Of Nonrigid
Molecules based on Classical and Quantummechanical Models, LiCN 
Authors: 
Alexander A. Efimov, Florentino Borondo, Alexander
L. Fradkov Mikhail S. Ananyevskiy,
Rosa M. Benito, Dmitry V. Yakubovich 
Published in: 
(2006).ECMS
2006 Proceedings edited by: W. Borutzky, A. Orsoni, R. Zobel. European
Council for Modeling and Simulation. doi:10.7148/2006 ISBN:
0955301807 20^{th}
European Conference on Modelling and Simulation, Bonn,
May 2831, 2006 
Citation
format: 
Efimov, A. A., Ananyevskiy,
M. S., Borondo, F., Benito, R. M., Fradkov, A. L., & Yakubovich,
D. V. (2006). Control Of Isomerization In Ensembles
Of Nonrigid Molecules based on Classical and
Quantummechanical Models, LiCN. ECMS 2006
Proceedings edited by: W. Borutzky, A. Orsoni, R. Zobel
(pp. 495500). European Council for Modeling and Simulation. doi:10.7148/20060495 
DOI: 
http://dx.doi.org/10.7148/20060495 
Abstract: 
In this paper
we report some investigations on the problem of controlling isomerization for
small polyatomic non–rigid molecules, using the LiNC/LiCN
system as an example. Two methods of control in the classical ensemble of LiNC/LiCN system are described and analyzed by performing
computer simulations for the corresponding canonical ensemble. The first
method is based on controlling the total energy. The second one is based on
changing the minimum energy path profile, and the potential energy surface for
a certain “representative” configurations of the molecule. The algorithm used
in both cases is based on the speed–gradient principle. The control function
obtained in the classical mechanical study, with the total energy control algorithm,
is subsequently applied to the quantum mechanical ensemble of LiNC/LiCN molecules. The quantum mechanical calculations
are carried out within a finite basis approximation, consisting of 14 energy
levels and the corresponding eigenfunctions. A comparison
between the simulation results for the classical and quantum models shows a reasonable
similarity in the performance on the control. 
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