A Study of Hydrogen Bond Strengths of Neutral Water Clusters (H₂O)[subscript N] Using Modified MNDO
Semi-empirical molecular orbital methods proposed up to now seriously fail to describe hydrogen bonded systems associated with (H2O)n. A new scheme of parametrization using a semi-empirical method is proposed. We tested hydrogen bonding associated with the water clusters (H2O)n. 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.
S. H. Salk et al., "A Study of Hydrogen Bond Strengths of Neutral Water Clusters (H₂O)[subscript N] Using Modified MNDO," Theoretica Chimica Acta, vol. 70, no. 1, pp. 3-10, Springer Verlag, Jul 1986.
The definitive version is available at https://doi.org/10.1007/BF00531146
Mechanical and Aerospace Engineering
Keywords and Phrases
I-MNDO; MNDO; Hydrogen Bond; Ionization Potential; Water Clusters; Water Dimer; Electronic Ploarizability; Parametrization
International Standard Serial Number (ISSN)
Article - Journal
© 1986 Springer Verlag, All rights reserved.
01 Jul 1986