Ab initio molecular dynamics simulation of molecular radicals in solution

16 November 2005 (Wed), 3:30 pm - 5:00 pm

6F seminar room, Sengen site

Professor Michiel Sprik

Department of Chemistry, University of Cambridge

Ab initio molecular dynamics simulation of molecular radicals in solution

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).

Dr. Yoshitaka Tateyama(館山佳尚)