A simulated annealing based technique for locating first-order saddle points on multidimensional surfaces and constructing reaction paths: several model studies

Chaudhury, Pinaki ; Bhattacharyya, S. P. (1998) A simulated annealing based technique for locating first-order saddle points on multidimensional surfaces and constructing reaction paths: several model studies Journal of Molecular Structure: Theochem, 429 . pp. 175-186. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...

Related URL: http://dx.doi.org/10.1016/S0166-1280(97)00350-3

Abstract

We explore the workability of a simulated annealing based method for locating first-order saddle points (SP) on a potential energy surface, starting from a minimum. The search can proceed sequentially, exhausting all the saddle points of index one. It can also be tuned to trace the lowest first-order SP in one run. Four different model surfaces are investigated and the lowest first-order saddle point lying between two local minima are located in each case. Possible use of the technique in the construction of reaction paths is considered. A more realistic system involving six argon atoms interacting via Lennard-Jones potential (an 18 parameter problem) is investigated and the saddle point on the path of transformation of Ar6 cluster from its global minimum configuration to a neighbouring local minimum is traced out. The computational labour in the SAM-based search is examined vis-a-vis the traditionally used methods.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Reaction Path (RP); Locating Transition States; Simulated Annealing; Saddle Point Search; Stochastic Construction Of RP
ID Code:2960
Deposited On:09 Oct 2010 10:27
Last Modified:20 May 2011 09:01

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