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      https://www.ias.ac.in/article/fulltext/jcsc/126/03/0659-0675

    • Keywords

       

      Simulated annealing; density function theory; water clusters; infrared spectrum.

    • 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.

    • Author Affiliations

       

      Satyajit Guha1 Soumya Ganguly Neogi1 Pinaki Chaudhury1

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

       
  • Journal of Chemical Sciences | News

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