Environment Dependent Charge Potential for Water
| Autor: | Muralidharan, Krishna, Valone, Steven M., Atlas, Susan R. |
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| Rok vydání: | 2007 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | 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. Comment: 19 pages, 10 figs.; submitted to J. Chem. Phys |
| Databáze: | arXiv |
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