Energy landscapes for water clusters in a uniform electric field.
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.
James
Tim
T
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Wales
David J
DJ
Hernández Rojas
Javier
J
D000465:Algorithms; D004574:Electromagnetic Fields; D004735:Energy Transfer; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water