Saturday, November 15, 2008
Hermitage A/B & Tulip Grove E

The Structure and Dynamics of H7O3+ and H9O4+ Hydrated Ions

Chris A. Wood and Martina Kaledin. Kennesaw State University, Kennesaw, GA

In an effort to further understand the nature of proton movement in water, the hydrated ions H7O3+ and H9O4+ are studied computationally. We study the topology of interaction potentials of model systems and discuss performance of several computational approaches. The program Gaussian 03 is utilized to locate the stationary points on the potential energy surfaces. The computational methods B3LYP, B3PW91, and MP2 with the 6-31+G** and aug-cc-pvtz basis sets will be employed to predict the structure and harmonic vibrational frequencies. We test the validity of the methods and models by comparing the results of theoretical simulations and experimental observations and make assessment of the mechanism of proton transport in aqueous solution.