title: Structure and spectroscopy of water-fluoride microclusters: a combined genetic algorithm and DFT-based study.
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).
authors.affiliation: Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700 009, India.
authors.forename: Soumya Ganguly
authors.initials: SG
authors.lastname: Neogi
authors.forename: Pinaki
authors.initials: P
authors.lastname: Chaudhury