A NEW ANISOTROPIC FORCE-YIELD FOR THE HYD ROGEN-BOND - STUDY OF WATERCLUSTERS

Authors
MASELLA M LEFOUR JM FLAMENT JP
Citation
M. Masella et al., A NEW ANISOTROPIC FORCE-YIELD FOR THE HYD ROGEN-BOND - STUDY OF WATERCLUSTERS, Bulletin de la Societe chimique de France, 132(2), 1995, pp. 224-232
Citations number
27
Categorie Soggetti
Chemistry Inorganic & Nuclear",Biology,Chemistry
Journal title
Bulletin de la Societe chimique de France → ACNP
ISSN journal
00378968
Volume
132
Issue
2
Year of publication
1995
Pages
224 - 232
Database
ISI
SICI code
0037-8968(1995)132:2<224:ANAFFT>2.0.ZU;2-D
Abstract
A new anisotropic force-yield for the hydrogen bond. Study of water cl usters. We have developed a new force-field to model hydrogen bonding. To the three classical terms (repulsion, exchange and electrostatic f orce), we added an anisotropic function which takes into account inter molecular charge transfer. Parameterization of this function was based on ab initio calculations on different configurations of the water di mer. This new approach was applied to the study of clusters of three t o 20 water molecules.