Dissociative model of water clusters

Journal Article · Sat May 01 04:00:00 EDT 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478828· OSTI ID:337504

Corrales, L R ^[1]

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1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

A model of water is introduced that dissociates into either ionic or covalent molecular fragments. The model is based on a semiempirical calculation embedded in a molecular mechanics approach. It contains electronic degrees of freedom that allow the calculation of partial charges that vary smoothly from the bound state to the dissociated states. The hydrogen bond is modeled classically with Coulomb interactions, and shows significant improvement in predicting cluster behavior by adding directional character via an overlap between a lone pair orbital on oxygen and the hydrogen of an adjacent molecule. An implicit bond polarization is present due to stretching bonds and charge transfer when the hydrogen bonds are formed. The energetic and geometric properties of water dissociation products, molecular clusters, and ionic clusters are presented. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 337504
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CHARGE EXCHANGE
COULOMB FIELD
DEGREES OF FREEDOM
DISSOCIATION
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTROSTATICS
MOLECULAR CLUSTERS
POLARIZATION
WATER