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Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex

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Abstract

Hydrogen bonding interaction of hydronium ion with water molecules in its first and second solvation shell is studied using density functional theory with B3LYP functional and aug-cc-pvtz basis set. The nature of interaction and contribution from various interaction energies to the binding energy of a complex is studied using many-body analysis approach. The hydrogen bonds between hydronium and water molecules in its first solvation shell are stronger than those between water molecules in its second solvation shell. Many-body analysis shows that not only two-body but higher many-body energies up to seven-body interactions are also not negligible whereas eight-, nine-, and ten-body interaction energies are negligible for this complex. The terms containing hydronium ion as one of the many-body components have higher contribution to the respective total many-body interaction energy than those from the terms containing only water molecules. Additive as well as non-additive interactions are attractive and contribute about 58.6 and 44.3 % respectively to the binding energy of a complex.

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Acknowledgments

The financial support from University Grants Commission (UGC), New Delhi (India) through Maulana Azad National Fellowship for Minority student (F40-143 (B/M) 2009 (SA-III/MANF) is thankfully Acknowledged.

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Authors and Affiliations

  1. School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606, India

    Gul Afroz Meraj

  2. Department of Physics, The Institute of Science, FORT, Mumbai, 400032, India

    Ajay Chaudhari

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  1. Gul Afroz Meraj
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Correspondence to Ajay Chaudhari.

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Meraj, G.A., Chaudhari, A. Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex. J Mol Model 20, 2480 (2014). https://doi.org/10.1007/s00894-014-2480-5

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  • DOI: https://doi.org/10.1007/s00894-014-2480-5

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