Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces.
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.
Curutchet
Carles
C
Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Parco Area delle Scienze, I-43100 Parma, Italy. carles@dcci.unipi.it
Cammi
Roberto
R
Mennucci
Benedetta
B
Corni
Stefano
S