Structure and spectroscopy of water-fluoride microclusters: a combined genetic algorithm and DFT-based study
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Updated: May 26, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Soumya Ganguly Neogi1, Pinaki Chaudhury
1Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700 009, India.
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).
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