Structure and vibrational spectroscopy of halide ion hydrates: a study based on genetic algorithm Original Research Article

Genetic algorithm is used to locate the absolute minima on model potential energy surfaces of halide ion (X−) ⋯ water [(H2O)n)] clusters of different sizes. Semi-empirical (AM1) calculations at the corresponding cluster geometries predict many of the prominent features of the experimental infrared spectra of these species that are sensitive to the cluster size. Some of the halide-ion sensitive features of the spectra, however remain elusive.