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Structure and spectroscopy of water-fluoride microclusters: A combined genetic algorithm and DFT-based study

✍ Scribed by Soumya Ganguly Neogi; Pinaki Chaudhury

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
622 KB
Volume
33
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

In this article, we explore the efficiency of using a coupled genetic algorithm (GA) and density functional theory (DFT) based strategy to evaluate probable structures of (H~2~O)~n~F^−^ micro‐clusters, with n = 1 − 6. We use the stochastic optimization technique of GA to arrive at structures of the cluster systems and once the structures are obtained, do a DFT calculation with the optimized coordinates from the GA calculation as input to get the infra‐red spectrum of all the systems. The results of our work closely resembles the pure quantum chemical results obtained by Baik et al. (J Chem Phys 1999, 110, 9116–9127) © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012

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