Multimodal response surfaces

We present a theoretical methodology suitable for analyzing optical data of complex macromolecular systems. The system of interest is modeled with an effective Hamiltonian of a multilevel-multimode vibronic surface. The experimental observables are directly obtained from the thermally averaged Green s function of the model Hamiltonian. Section 1 describes the Green s function formalism and its utilities for computing various optical responses. In Section 2, we discuss modeling the photosynthetic bacterial reaction center and summarize the simulation results in Section 3. 

Although the systems investigated here exhibited predominantly macropore control (at least those with pellet diameters exceeding 1/8" or 0.32 cm), there is no reason to believe that surface diffusion effects would not be exhibited in systems in which micropore (intracrystalline) resistances are important as well. In fact, this apparent surface diffusion effect may be responsible for the differences in zeolitic diffusion coefficients obtained by different methods of analysis (13). However, due to the complex interaction of various factors in the anlaysis of mass transport in zeolitic media, including instabilities due to heat effects, the presence of multimodal pore size distribution in pelleted media, and the uncertainties involved in the measurement of diffusion coefficients in multi-component systems, further research is necessary to effect a resolution of these discrepancies. 

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