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Title: Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: Explicit treatment of the vibronic transitions

Here, we extend a recently introduced theoretical-computational procedure [M. D’Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and A. Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems in condensed phase. The method is based on the combination of Molecular Dynamics simulations and quantum chemical calculations within the Perturbed Matrix Method approach. The main aim of the presented approach is to reproduce as much as possible the spectral line shape which results from a subtle combination of environmental and intrinsic (chromophore) mechanical-dynamical features. As a case study, we were able to model the low energy UV-vis transitions of pyrene in liquid acetonitrile in good agreement with the experimental data.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Supercomputing Applications and Innovation, CINECA, Via dei Tizii, 6, 00185 Rome (Italy)
  2. (Italy)
  3. Department of Physical and Chemical Sciences, University of Aquila, via Vetoio (Coppito 1), 67010 Aquila (Italy)
  4. Dipartimento di Scienze e Tecnologie Chimiche Universita’ di Roma, Tor Vergata, via della Ricerca Scientifica 1, I-00133 Roma (Italy)
Publication Date:
OSTI Identifier:
22253043
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; ACETONITRILE; EMISSION SPECTRA; LIQUIDS; MOLECULAR DYNAMICS METHOD; PYRENE; SIMULATION