Modeling acidic water clusters using EFPs

CHED 1007

Kurt R. Brorsen, kbrorsen@ou.edu, Department of Chemistry, University of Oklahoma, 620 N. Parrington Oval, Norman, OK 73069, Jonathan M. Mullin, jonathan@si.fi.ameslab.gov, Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011, and Mark S. Gordon, mark@si.fi.ameslab.gov, Scalable Computing Laboratory, Ames Laboratory-Iowa State University, 201 Spedding Hall, Iowa State University, Ames, IA 50011.

Much debate exists regarding acidic water clusters.  Questions include which cationic species (H3O+, H5O2+, H7O3+, etc…) exists in solution as well as questions regarding the overall structure of the water cluster. Some studies indicate that the cationic species lies on the outside of the cluster, while others indicate that it lies in the center.  For this study, the effective fragment potential (EFP) is used to help answer these questions. Results include lowest energy geometries of H3O+, H5O2+, and H7O3+ water clusters of various sizes found using EFPs to model both the cationic species and the solvent waters.

 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster

Division of Chemical Education

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008