Exciton migration dynamics in a dendritic molecule:Quantum master equation approach using ab initio molecular orbital configuration interaction method

摘要

We investigate the exciton migration dynamics in a dendritic molecular composed of pi-conjugation linear-leg units (acetylenes and diacetylene) and a benzene ring (branching point) uisng the quantum master equation approach with the ab initio molecular orbital (MO) configuration interaction (CI) method.The efficient migration of exciton from short-length linear legs (acetylenes) to long-length linear leg (diacetylene) via a benzene ring is obsreved.As predicted in previous studies,the exciton (electron and hole) distributions are relatively well localized in each generation segmented by the meta-branching point (meta-substituted benzene ring) though the electron and hole distributions are delcoalized and are somewhat spaitally different from each other within each generation.