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We present an extension of the standard polarizable quantummechanic/molecular mechanics (QM/MM) approach for treating environmentaleffects on excited state properties of embedded systems. A quantum polarizableatom model is derived from a full quantum description of the environment usingperturbation theory for the system-environment coupling. Our model provides amore general description of the environment, including frequency dependentatomic polarizabilities, without loss of computational simplicity of the QM/MMapproach. The classical polarizable atom description used in polarizable QM/MMapproach can be obtained as a limiting case of the present model. This enablesus to pinpoint approximations and assumptions about the system inherent toclassical polarizable atom description of the environment. We apply our methodto fluorographene (FG) based systems to investigate effects of the FG sheet onexcited state properties of impurities on the FG surface. Comparison to fullquantum chemistry calculations and to the standard polarizable QM/MM approachon disordered fluorograhene clusters reveals the importance of frequencydependence of atomic polarizabilities for the proper treatment of the effectsof the environment on both the transition energy shifts and the interactionenergies.

Role of enviromental dynamic polarizability in static excited state  properties of embedded molecular systems: Application to disordered  fluorographene systems