Solvent Effects on Radiative and Non-Radiative Excited State Decays
作者： Aurora MuÑoz Losa , Ignacio Fdez. GalvÁn , M. Elena MartÍn , Manuel A. Aguilar
DOI: 10.1007/978-1-4020-8270-2_6
关键词: Mean field theory 、 Molecular physics 、 Relaxation (physics) 、 Molecular dynamics 、 Electronic structure 、 Solvation 、 Radiative transfer 、 Excited state 、 Solvent effects 、 Physics
摘要: An extended version of the ASEP/MD method that permits unified treatment solvent effects on both radiative and non-radiative excited state decays is presented. The combines a high-level quantum-mechanic description ground states solute molecule with molecular dynamics simulations solvent. De-excitations are intrinsically dynamic processes where there exists an interplay between electronic structure nuclear dynamics. We have undertaken this problem by establishing two limit situations, which we characterized as equilibrium non-equilibrium solvation regimes. In former, suppose decay times long enough to allow complete relaxation structure. latter, process fast prevent equilibration. As example application methodology de-excitation in acrolein studied
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