Student Hosted Colloquium in Physical Chemistry: Computational Vibrational Spectroscopy of Aqueous Acid and Base Solutions

Seminar: Physical Chemistry | February 12 | 4-5 p.m. | 120 Latimer Hall

 Steve Corcelli, Department of Chemistry & Biochemistry, University of Notre Dame

 College of Chemistry

The structure, dynamics, and transport properties of electrolyte solutions, including acids and bases, is critically important to aqueous solution chemistry. Aqueous acid and base solutions have vibrational spectra with distinct continua that span from about 1000 cm-1 to 3000 cm-1. Despite intense study, the interpretation of the spectra in terms of the molecular structure of the hydrated proton and hydroxide solutes remains controversial. Using ab initio molecular dynamics (AIMD) simulations to sample representative configurations and coupled local mode analysis, new physical insights about the how vibrational spectra report on the structure of hydrated protons and hydroxide solutes will be reported.

 Light refreshments will be served at 3:50 at The Coffee Lab, 510-643-0572