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Study of structure and spectroscopy of water-hydroxide ion clusters: A combined simulated annealing and DFT-based approach
Published in Indian Academy of Sciences
Volume: 126
Issue: 3
Pages: 659 - 675
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. © 2014 Indian Academy of Sciences.
About the journal
JournalJournal of Chemical Sciences
PublisherIndian Academy of Sciences
Open AccessYes