Excited states of carotenoid in LH2 : An ab initio study
In order to understand the origin of ultrafast carotenoid bandshifts upon photoexcitation of bacteriochlorophyll (BChl) molecules in antenna complexes of photosynthetic purple bacteria, we have performed sa-CASSCF(8,7)/6-31G (and 6-31G*) calculations for the low-lying excited states of the carotenoid rhodopin glucoside (RG). The LH2 environment was simulated via atomic point charges to represent t