Environment Dependent Charge Potential for Water

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We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As an initial test of the charge-transfer EAM approach for a molecular system, we have constructed a relatively simple version of the potential and examined its ability to model the energetics of small water clusters. The excellent agreement between our results and current experimental and higher-level quantum computational data signifies a successful first step towards developing a unified charge-transfer potential capable of accurately describing the polymorphs, dynamics, and complex thermodynamic behavior of water.
19 pages, 10 figs.; submitted to J. Chem. Phys

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/128490

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0705.0857
 http://arxiv.org/abs/0705.0857

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arXiv