Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles

Marco Caricato, Oliviero Andreussi, Stefano Corni

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29 Scopus citations

Abstract

In this work, we present an extension of a model previously proposed (Andreussi et al. J. Chem. Phys. 2004, 121, 10190) to treat the effect of a metal particle on the optical properties of a molecule in solution (close to such a particle) in the framework of the polarizable continuum model (PCM). This extension concerns the combination of such a model with the semiempirical method Zerner's intermediate neglect of differential overlap (ZINDO), which allows us to treat large size molecular systems, as the ones normally used in the experiments. A refinement of the model is also introduced to take into account the effect of the metal specimen on the absorption process of the molecular system, which affects the probability that a molecule reaches the excited state. Numerical tests are presented to validate the reliability of the ZINDO results with respect to quantum-mechanical DFT methods. Comparisons with experimental results on two different large molecular systems are reported, and the effect of the metal on the absorption process is discussed.

Original languageEnglish
Pages (from-to)16652-16659
Number of pages8
JournalJournal of Physical Chemistry B
Volume110
Issue number33
DOIs
StatePublished - 24 Aug 2006

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