University of Illinois Urbana-Champaign

Simulation Of Accurate Vibrationally Resolved Electronic Spectra: The Integrated Time-dependent And Time-independent Framework

Baiardi, Alberto

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FC05_Abstract.pdf
FC05_Abstract.txt
FC05_Presentation.pdf

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https://hdl.handle.net/2142/50775

Description

Title
Simulation Of Accurate Vibrationally Resolved Electronic Spectra: The Integrated Time-dependent And Time-independent Framework
Author(s)
Baiardi, Alberto
Contributor(s)
  • Bloino, Julien
  • Biczysko, Malgorzata
  • Barone, Vincenzo
Issue Date
2014-06-20
Keyword(s)
Theory and Computation
Date of Ingest
  • 2014-09-17T16:54:47Z
  • 2015-04-14T18:40:10Z
Abstract
Two parallel theories including Franck–Condon, Herzberg–Teller and Duschinsky (i.e., mode mixing) effects, allowing different approximations for the description of excited state PES have been developed in order to simulate realistic, asymmetric, electronic spectra line-shapes taking into account the vibrational structure: the so-called sum-over-states or time-independent (TI) method and the alternative time-dependent (TD) approach, which exploits the properties of the Fourier transform. The integrated TI-TD procedure included within a general purpose QM code [1,2], allows to compute one photon absorption, fluorescence, phosphorescence, electronic circular dichroism, circularly polarized luminescence and resonance Raman spectra. Combining both approaches, which use a single set of starting data, permits to profit from their respective advantages and minimize their respective limits: the time-dependent route automatically includes all vibrational states and, possibly, temperature effects, while the time-independent route allows to identify and assign single vibronic transitions. Interpretation, analysis and assignment of experimental spectra based on integrated TI-TD vibronic computations will be illustrated for challenging cases of medium-sized open-shell systems in the gas and condensed phases with inclusion of leading anharmonic effects. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, (2012) 2. A. Baiardi, V. Barone, J. Bloino J. Chem. Theory Comput., 9, 4097–4115 (2013)
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/50775
DOI
https://doi.org/10.15278/isms.2014.FC05
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY