Environment Dependent Charge Potential for Water
| dc.creator | Muralidharan, Krishna | |
| dc.creator | Valone, Steven M. | |
| dc.creator | Atlas, Susan R. | |
| dc.date | 2007-05-07 | |
| dc.date.accessioned | 2026-07-07T07:59:46Z | |
| dc.date.available | 2026-07-07T07:59:46Z | |
| dc.description | 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. | |
| dc.description | 19 pages, 10 figs.; submitted to J. Chem. Phys | |
| dc.identifier | https://arxiv.org/abs/0705.0857 | |
| dc.identifier | http://arxiv.org/abs/0705.0857 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/128490 | |
| dc.subject | Materials Science | |
| dc.title | Environment Dependent Charge Potential for Water | |
| dc.type | text |