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Keywords:

  • genetic algorithm;
  • density functional theory;
  • infrared spectrum;
  • VDE;
  • NPA

Abstract

In this article, we propose a stochastic search based method, namely genetic algorithm in conjunction with density functional theory to evaluate structures of water-halide microclusters, with the halide ion being Cl, Br, and I. Once the structures are established, we evaluate the infrared spectroscopic modes, vertical detachment energies and natural population analysis based charges. We compare our results with available experimental and theoretical results. © 2012 Wiley Periodicals, Inc.