Authors
Oliviero Andreussi, Stefano Corni, Benedetta Mennucci, Jacopo Tomasi
Publication date
2004/11/22
Journal
The Journal of chemical physics
Volume
121
Issue
20
Pages
10190-10202
Publisher
American Institute of Physics
Description
We present a model to evaluate the radiative and nonradiative lifetimes of electronic excited states of a molecule close to a metal particle of complex shape and, possibly, in the presence of a solvent. The molecule is treated quantum mechanically at Hartree–Fock (HF) or density-functional theory (DFT) level. The metal/solvent is considered as a continuous body, characterized by its frequency dependent local dielectric constant. For simple metal shapes (planar infinite surface and spherical particle) a version of the polarizable continuum model based on the integral equation formalism has been used, while an alternative methodology has been implemented to treat metal particles of arbitrary shape. In both cases, equations have been numerically solved using a boundary element method. Excitation energies and nonradiative decay rates due to the energy transfer from the molecule to the metal are evaluated …
Total citations
2005200620072008200920102011201220132014201520162017201820192020202120222023202462465664534755535237
Scholar articles