caa a22 4500 378942484 CHVBK 20180305123656.0 cr unu---uuuuu 161128e20040301xx s 000 0 eng 10.1524/zpch.218.3.327.26491 doi (NATIONALLICENCE)gruyter-10.1524/zpch.218.3.327.26491 Structures, Energies and Electronic Properties of Interaction of Hydrogen Halides with Pentamer Water Cluster [Elektronische Daten] [V. Nirmala, P. Kolandaivel] Molecular orbital and density functional theory calculations have been performed to study the interaction of hydrogen halides with hydrogen bonded cluster of water pentamer, i.e. HX·(H2O)5 (where X=F, Cl, Br). Second order Møller-Plesset perturbation theory of ab initio method, B3LYP level of theory of DFT method, implementing 6-311++G** basis set have been used for the calculations. The strength of hydrogen bonds have been studied using the interaction energies of the water molecules, which were calculated after eliminating the basis set superposition error (BSSE) by Boys Counterpoise (CP) correction method and the stability of this cluster with hydrogen halides has been studied using the dipole moments, charge transfer and the topological properties. The chemical hardness and chemical potential have been calculated for the above cluster with hydrogen halides and tested the principle of maximum hardness. © 2004 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Nirmala V. aut Kolandaivel P. aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/3/2004(2004-03-01), 327-340 0942-9352 218:3/2004<327 2004 218 zpch https://doi.org/10.1524/zpch.218.3.327.26491 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.218.3.327.26491 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nirmala V. aut NATIONALLICENCE 700 1- Kolandaivel P. aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/3/2004(2004-03-01), 327-340 0942-9352 218:3/2004<327 2004 218 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter