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The influence of the partial charge distribution obtained from quantummechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- andfirst excited state on the time-dependent Stokes shift is studied via moleculardynamics computer simulation. Furthermore, the effect of the employed solventmodel - here the non-polarizable SPC, TIP4P and TIP4P/2005 and the polarizableSWM4 water model - on the solvation dynamics of the system is investigated. Theuse of different functionals and calculation methods influences the partialcharge distribution and the magnitude of the dipole moment of the solute, butnot the orientation of the dipole moment. Simulations based on the calculatedcharge distributions show nearly the same relaxation behavior. Approximatingthe whole solute molecule by a dipole results in the same relaxation behavior,but lower solvation energies, indicating that the time scale of the Stokesshift does not depend on peculiarities of the solute. However, the SPC andTIP4P water models show too fast dynamics which can be ascribed to a too largediffusion coefficient and too low viscosity. The calculated diffusioncoefficient and viscosity for the SWM4 and TIP4P/2005 model coincide well withexperimental values and the corresponding relaxation behavior is comparable toexperimental values. Furthermore we found that for a quantitative descriptionof the Stokes shift of the applied system at least two solvation shells aroundthe solute have to be taken into account.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

The small impact of various partial charge distributions in ground and  excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium  betaine in diverse water models