Structure and spectroscopic aspects of water-halide ion clusters: a study based on a conjunction of stochastic and quantum chemical methods.
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.
Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700 009, India.
Soumya Ganguly
SG
Neogi
Pinaki
P
Chaudhury
D006219:Halogens / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013269:Stochastic Processes; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
D006219:Halogens; D007477:Ions; D014867:Water