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  Efficient simulation of overtones and combination bands in resonant Raman spectra

de Souza, B., Farias, G., Neese, F., & Izsák, R. (2019). Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics, 150(21): 214102. doi:10.1063/1.5099247.

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 Creators:
de Souza, Bernardo1, Author
Farias, Giliandro1, Author
Neese, Frank2, Author              
Izsák, Róbert3, Author              
Affiliations:
1Departmento de Química, Universidade Federal de Santa Catarina, Santa Catarina, Brazil, ou_persistent22              
2Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
3Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              

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 Abstract: In this work, we describe how Resonant Raman (RR) spectra can be predicted with good accuracy using the path integral formulation for the harmonic oscillator, including the Herzberg-Teller and Duschinsky rotation effects. In particular, we will focus on approximations to make these calculations more efficient and expand the current methodology to include overtones and combination bands in the final prediction. After outlining the theory, we explain how it can be made into a black-box method and discuss the approximations that rely on its intrinsic parameters. It is shown that the latter can improve the efficiency by orders of magnitude, without substantial loss in accuracy. We will also show that the predicted RR spectra are in good agreement with experiment for both the intensity and position of spectral peaks, even for higher order vibronic excitations. Thus, the method proposed here can be used as a computational aid to experiments to improve the quality of analysis and theoretical understanding of RR.

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Language(s): eng - English
 Dates: 2019-04-082019-05-102019-06-032019-06-07
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.5099247
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 150 (21) Sequence Number: 214102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226