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A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
377
Identifiers
DOI: 10.1016/j.chemphys.2010.08.014
Keywords
  • Simulated Annealing
  • Saddle Point
  • Reaction Path
Disciplines
  • Mathematics

Abstract

Abstract In this paper we explore the possibility of using stochastic optimizers, namely simulated annealing (SA) in locating critical points (global minima, local minima and first order saddle points) in Argon noble gas clusters perturbed by alkali metal ions namely sodium and potassium. The atomic interaction potential is the Lennard Jones potential. We also try to see if a continuous transformation in geometry during the search process can lead to a realization of a kind of minimum energy path (MEP) for transformation from one minimum geometry to another through a transition state (first order saddle point). We try our recipe for three sizes of clusters, namely ( Ar) 16 M +, ( Ar) 19 M + and ( Ar) 24 M +, where M + is Na + and K +.

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