2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Polarization and asymmetry in the molecular environment - how do they influence light-matter interaction?

A. Öhrn
Lund University, SE

Keywords:
excited state, polarization, explicit solvent model, solvent shift, quinone, ab initio quantum chemistry

Abstract:
A solvent model with an explicit representation of the solvent is used to compute and interpret excitation and fluorescence spectra of organic molecules in aqueous solution. The model uses Monte Carlo simulations to solve the statistical mechanical problem and ab initio quantum chemical methods to describe the electronically excited states. For para-benzoquinone (PBQ), it is found that many-body polarization leads to a preference for asymmetric PBQ-solvent configurations, which has important effects on how PBQ interacts with light in aqueous solution. This result is generalized and the influence asymmetry in the environment has on light-matter interaction of a chromophore is discussed. Examples of such environments are interfaces, but also in bulk solution asymmetries can be important, an effect a solvent mean-field theory fails to describe.

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