Understanding how the molecular-level nuclear structure and dynamics of conjugated polymers and organic donor/acceptor blends are linked to the excited state relaxation phenomena of excitation migration, radiative processes, and charge separation appears to be imperative if we are to develop a working chemical intuition about organic electronic devices. In this talk, I will describe progress in using a mixed quantum/classical non-adiabatic molecular dynamics simulation approach that employs an all-atom description of the intermolecular interactions coupled to a semi-empirical (PPP) electronic Hamiltonian. Results exploring several systems at ambient temperature will be discussed. The systems will include phenylene-vinylene and thiophene oligomers as well as fullerenes, and the roles of molecular structural fluctuations, intermolecular coupling, as well as response to external fields will be discussed.

Electronic excited state relaxation dynamics of conjugated polymers

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.