Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces

Title	Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces
Publication Type	Journal Article
Year of Publication	2006
Authors	Curutchet, C, Cammi R, Mennucci B, Corni S
Journal	Journal of Chemical Physics
Volume	125
Issue	5
Date Published	2006
ISBN Number	0021-9606
Keywords	anisotropic dielectrics, complex, condensed matter, dependence, Dynamics, ionic-solutions, particles, polarizable continuum model, solvent, surface
Abstract	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. (c) 2006 American Institute of Physics.

User login