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

Soumya Ganguly Neogi; Pinaki Chaudhury

doi:10.1002/jcc.21994

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

J Comput Chem. 2012 Mar 5;33(6):629-39. doi: 10.1002/jcc.21994. Epub 2011 Dec 20.

Authors

Soumya Ganguly Neogi¹, Pinaki Chaudhury

Affiliation

¹ Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700 009, India.

PMID: 22183733
DOI: 10.1002/jcc.21994

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).