4.4 Article

Comparison of models with distributed polarizable sites for describing water clusters

Journal

MOLECULAR PHYSICS
Volume 105, Issue 19-22, Pages 2681-2696

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701620669

Keywords

water clusters; polarizable water molecule; 3-body interactions

Ask authors/readers for more resources

In this work we examine three water models, including one developed by us, with distributed polarizable sites. These models are assessed by comparison with the results of MP2 calculations. The use of distributed polarizable sites is found to be especially important for describing the 3-body interaction energies of water clusters. It is also shown that all-atom repulsion terms are necessary to accurately describe cluster geometries.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.4
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available