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Study of structure and spectroscopy of water–hydroxide ion clusters: A combined simulated annealing and DFT-based approach

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Abstract.

In this paper, we explore the use of stochastic optimizer, namely simulated annealing (SA) followed by density function theory (DFT)-based strategy for evaluating the structure and infrared spectroscopy of (H2O) n OH− clusters where n = 1–6. We have shown that the use of SA can generate both global and local structures of these cluster systems. We also perform a DFT calculation, using the optimized coordinate obtained from SA as input and extract the IR spectra of these systems. Finally, we compare our results with available theoretical and experimental data. There is a close correspondence between the computed frequencies from our theoretical study and available experimental data. To further aid in understanding the details of the hydrogen bonds formed, we performed atoms in molecules calculation on all the global minimum structures to evaluate relevant electron densities and critical points.

The structure of (H 2 O)4 OH - cluster after simulated annealing and quantum chemical calculation, clearly showing the hydrogen bonds, location of critical points and the associated electron densities.

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  1. Department of Chemistry, University of Calcutta, 92, APC Road, Kolkata, 700 009, India

    SATYAJIT GUHA, SOUMYA GANGULY NEOGI & PINAKI CHAUDHURY

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  1. SATYAJIT GUHA
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GUHA, S., NEOGI, S.G. & CHAUDHURY, P. Study of structure and spectroscopy of water–hydroxide ion clusters: A combined simulated annealing and DFT-based approach. J Chem Sci 126, 659–675 (2014). https://doi.org/10.1007/s12039-014-0613-0

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