A study of hydrogen bond strengths of neutral water clusters (H2O)
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using modified MNDO |
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| Authors: | S H Suck Salk T S Chen D E Hagen C K Lutrus |
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| Institution: | (1) Department of Physics and Graduate Center for Cloud Physics Research, University of Missouri-Rolla, 65401 Rolla, MO, USA |
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| Abstract: | Semi-empirical molecular orbital methods proposed up to now seriously fail to describe hydrogen bonded systems associated with (H2O)
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. A new scheme of parametrization using a semi-empirical method is proposed. We tested hydrogen bonding associated with the water clusters (H2O)
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. The results are found to be close to ab initio Hartree-Fock quality, indicating a good promise for studying hydrogen-bonding systems other than O-H...O moiety. |
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| Keywords: | I-MNDO MNDO Hydrogen bond Ionization potential Water clusters Water dimer Electronic polarizability Parametrization |
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