University of Illinois Urbana-Champaign

TOWARD THE ACCURATE SIMULATION OF TWO-DIMENSIONAL ELECTRONIC SPECTRA

Giussani, Angelo

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349384.pptx
952.pdf

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https://hdl.handle.net/2142/79074

Description

Title
TOWARD THE ACCURATE SIMULATION OF TWO-DIMENSIONAL ELECTRONIC SPECTRA
Author(s)
Giussani, Angelo
Contributor(s)
  • Garavelli, Marco
  • Mukamel, Shaul
  • Dumont, Elise
  • Rivalta, Ivan
  • Jaiswal, Vishal K.
  • Segarra-Martí, Javier
  • Nenov, Artur
Issue Date
23-Jun-15
Keyword(s)
Dynamics/Kinetics/Ultrafast
Date of Ingest
2016-01-05T20:03:31Z
Abstract
Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high spectral and temporal resolution, allowing the analysis of ultrafast complex reactions occurring via complementary pathways by the identification of decay-specific fingerprints. [1-2] The understanding of the origin of the experimentally recorded signals in a two-dimensional electronic spectrum requires the characterization of the electronic states involved in the electronic transitions photoinduced by the pump/probe pulses in the experiment. Such a goal constitutes a considerable computational challenge, since up to 100 states need to be described, for which state-of-the-art methods as RASSCF and RASPT2 have to be wisely employed. [3] With the present contribution, the main features and potentialities of two-dimensional electronic spectroscopy are presented, together with the machinery in continuous development in our groups in order to compute two-dimensional electronic spectra. The results obtained using different level of theory and simulations are shown, bringing as examples the computed two-dimensional electronic spectra for some specific cases studied. [2-4] begin{wrapfigure}{l}{0pt} includegraphics[scale=0.3]{abs8.eps} end{wrapfigure} [1] Rivalta I, Nenov A, Cerullo G, Mukamel S, Garavelli M, Int. J. Quantum Chem., 2014, 114, 85 [2] Nenov A, Segarra-Martﾒ J, Giussani A, Conti I, Rivalta I, Dumont E, Jaiswal V K, Altavilla S, Mukamel S, Garavelli M, Faraday Discuss. 2015, DOI: 10.1039/C4FD00175C [3] Nenov A, Giussani A, Segarra-Martﾒ J, Jaiswal V K, Rivalta I, Cerullo G, Mukamel S, Garavelli M, J. Chem. Phys. submitted [4] Nenov A, Giussani A, Fingerhut B P, Rivalta I, Dumont E, Mukamel S, Garavelli M, Phys. Chem. Chem. Phys. Submitted [5] Krebs N, Pugliesi I, Hauer J, Riedle E, New J. Phys., 2013,15, 08501
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/79074

Owning Collections

Abstracts & Presentations - 2015 International Symposium on Molecular Spectroscopy PRIMARY