Ab initio molecular dynamics simulation of molecular radicals in solution

Date & Time
16 November 2005 (Wed), 3:30 pm - 5:00 pm
Place
6F seminar room, Sengen site
Speaker
Professor Michiel Sprik
Affiliation
Department of Chemistry, University of Cambridge
Title
Ab initio molecular dynamics simulation of molecular radicals in solution
Abstract
Radical species in solution are of interest because of their high chemical reactivity. The theoretical description of the solvation of radicals is therefore a suitable topic for all-atom density functional methods. It is also a challenge because some of these methods, in particular the density functionals used in ab initio molecular dynamics simulation ("Car-Parrinello") tend to overestimate the reactivity which may go as as far as the radical wrongly attacking the solvent. In this talk we present some of our recent work in this area, Systems we have studied (in collaboration with others) include the hydroxyl (OH), peroxyl (O$_2$H), superoxide (O$_2^-$) and vitamin C radicals in water and also molecular ions (TTF, TH, quinones) in non-aqueous solvents (acetonitril, methanol). We will focus on the solvation and structure of the unpaired electron (or hole).
Contact
Dr. Yoshitaka Tateyama(館山佳尚)