In this paper we present a quantum mechanical model to study excitation energy transfers in molecular systems located in the vicinity of an interface. The model is based on an approximate solution of the time-dependent density functional theory equations and solvent effects are introduced in terms of the integral equation formalism version of the polarizable continuum model. A unique characteristic of this model is that environment induced polarizing effects on the interacting molecules and screening effects on their interaction are included in a coherent and self-consistent way. The model is applied to different situations of the ethylene dimer in the vicinity of an air/water interface and compared with an alternative quantum electrodynamics approach.
|Autori:||C. CURUTCHET; R. CAMMI; MENNUCCI B; S. CORNI|
|Titolo:||Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces|
|Anno del prodotto:||2006|
|Digital Object Identifier (DOI):||10.1063/1.2227385|
|Appare nelle tipologie:||1.1 Articolo in rivista|