We present a quantum-mechanical theory to study excitation energy transfers between molecular systems in solution. The model is developed within the time-dependent (TD) density-functional theory and the solvent effects are introduced in terms of the polarizable continuum model (PCM). Unique characteristic of this model is that both ‘‘reaction field’’ and screening effects are included in a coherent and self-consistent way. This is obtained by introducing proper solvent-specific operators in the Kohn–Sham equations and in the corresponding TD scheme. The solvation model exploits the integral equation formalism ~IEF! version of PCM and it defines the solvent operators on a molecular cavity modeled on the real three-dimensional structure of the solute systems. Applications to EET in dimers of ethylene and naphtalene are presented and discussed.

Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the Polarizable Continuum model (PCM)

MENNUCCI, BENEDETTA;TOMASI, IACOPO;
2004

Abstract

We present a quantum-mechanical theory to study excitation energy transfers between molecular systems in solution. The model is developed within the time-dependent (TD) density-functional theory and the solvent effects are introduced in terms of the polarizable continuum model (PCM). Unique characteristic of this model is that both ‘‘reaction field’’ and screening effects are included in a coherent and self-consistent way. This is obtained by introducing proper solvent-specific operators in the Kohn–Sham equations and in the corresponding TD scheme. The solvation model exploits the integral equation formalism ~IEF! version of PCM and it defines the solvent operators on a molecular cavity modeled on the real three-dimensional structure of the solute systems. Applications to EET in dimers of ethylene and naphtalene are presented and discussed.
Iozzi, M. F.; Mennucci, Benedetta; Tomasi, Iacopo; Cammi, R.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/188369
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact