| Literature DB >> 17302484 |
Tim James1, David J Wales, Javier Hernández Rojas.
Abstract
The behavior of small water clusters, (H2O)n, n=2-5 and n=8, in a uniform electric field is investigated for three related rigid-body models. Changes in the properties of the low-lying potential energy minima and the rearrangement pathways between them are examined. Results for certain structural transitions are compared with recent ab initio calculations. The models are found to give qualitatively similar trends, and there is some evidence that as the applied field strength is increased the quantitative differences between the models are also reduced.Entities:
Mesh:
Substances:
Year: 2007 PMID: 17302484 DOI: 10.1063/1.2429659
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488