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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