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Structural and spectroscopic studies of water-alkaline earth ion micro clusters: An alternate approach using genetic algorithm in conjunction with quantum chemical methods
Published in Scientific Publishers
Volume: 88
Issue: 8
Pages: 781 - 793
We present an approach of using a stochastic optimization technique namely genetic algorithm in association with quantum chemical methods to first elucidate structure and then infrared spectroscopy and thermochemistry of water-alkaline earth metal ion clusters. We show that an initial determination of structure using stochastic techniques and following it up with quantum chemical calculation can lead to much faster convergence to high quality structures for these systems. Infrared spectroscopic, thermochemical calculations and natural population analysis based charges on the central metal ions are done to further ascertain the correctness of the structures using our technique. We have done a comparative study with a pure density functional theory calculation and have shown that even for very poor starting guess geometries genetic algorithm in conjunction with density functional theory indeed converges to global structure while pure density functional theory can encounter problems in certain situations to arrive at global geometry. We have also discussed usefulness of Unimodal Normal distribution crossover for handling situation with real coded variables. © 2014 Indian Association for the Cultivation of Science.
About the journal
JournalIndian Journal of Physics
PublisherScientific Publishers