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A study of hydrogen bond strengths of neutral water clusters (H2O) n using modified MNDO (1986)

Salk, S. H. Suck ; Chen, T. S. ; Hagen, D. E. ; [et al.]

Springer

Theoretical chemistry accounts 70 (1986), S. 3-10

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ISSN: 1432-2234

Keywords: I-MNDO ; MNDO ; Hydrogen bond ; Ionization potential ; Water clusters ; Water dimer ; Electronic polarizability ; Parametrization

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00531146

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