A Monte Carlo error estimator for the expansion of rigid-rotor potential energy surfaces

2011 ◽  
Vol 50 (3) ◽  
pp. 588-601 ◽  
Author(s):  
Claire Rist ◽  
Alexandre Faure
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Error Estimator ◽  
Rigid Rotor ◽  
Energy Surfaces

Monte Carlo studies of aqueous solution of nitrogen using different potential energy surfaces

1986 ◽  
Vol 58 (1) ◽  
pp. 65-83 ◽  
Author(s):  
E.S. Fois ◽  
A. Gamba ◽  
G. Morosi ◽  
P. Demontis ◽  
G.B. Suffritti
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Monte Carlo Studies ◽  
Energy Surfaces

Modélisation classique de champs de forces d’interactions additives dans les agrégats de type X+ Arn, (X = Li et K); mécanisme de croissance

2008 ◽  
Vol 86 (7) ◽  
pp. 911-918 ◽  
Author(s):  
F Ben Salem ◽  
F Taarit ◽  
M Ben El Hadj Rhouma ◽  
Z Ben Lakhdar
Keyword(s):  
Monte Carlo ◽  
Mass Spectrum ◽  
Potential Energy ◽  
Relative Stability ◽  
Potential Energy Surfaces ◽  
Point Of View ◽  
Magic Numbers ◽  
Energy Surfaces ◽  
Structural Point ◽  
Good Agreement

The structure and stability of the Li+Arn and K+Arn clusters are studied using pair additive potentials adapted to reproduce the ab initio calculations that we estimate as the most accurate for the Li+Ar, K+Ar, and Ar–Ar dimers. The exploration of the potential energy surfaces of the Li+Arn and K+Arn systems was carried out with Wales’ method, which includes Monte-Carlo and deformation methods. From a structural point of view, one identifies a construction mechanism in very good agreement with the interpretation of the mass spectrum done by Velegrakis, including a difference for the n = 10 case. The study of the relative stability of these structures yields magic numbers for n = 8, 10, 14, 16, 18, 20, 22, 30, 32, and 34, which are in good agreement with the experiment. [Journal translation]

Classical Trajectory Methods for Polyatomic Molecules

1997 ◽  
Vol 11 (09) ◽  
pp. 1067-1112 ◽  
Author(s):  
Thomas D. Sewell ◽  
Donald L. Thompson
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Classical Trajectory ◽  
Polyatomic Molecules ◽  
Intramolecular Dynamics ◽  
Energy Surfaces ◽  
Trajectory Methods

Monte Carlo classical trajectory methods for simulating intramolecular dynamics, including chemical reactions, in large polyatomic molecules are described. Methods for performing calculations corresponding to various kinds of experiments are discussed. Some approaches for formulating potential-energy surfaces are described.

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