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  Excitonic effects in two-dimensional vibrational spectra of liquid formamide

Paarmann, A., Lima, M., Chelli, R., Volkov, V. V., Righini, R., & Miller, R. J. D. (2011). Excitonic effects in two-dimensional vibrational spectra of liquid formamide. Physical Chemistry Chemical Physics, 13(23), 11351-11358. doi:10.1039/C0CP02961K.

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http://dx.doi.org/10.1039/C0CP02961K (Publisher version)
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 Creators:
Paarmann, Alexander1, 2, Author           
Lima, Manuela3, Author
Chelli, Riccardo3, 4, Author
Volkov, Victor V.3, Author
Righini, Roberto3, 4, Author
Miller, R. J. Dwayne2, 5, 6, Author           
Affiliations:
1Physical Chemistry, Fritz Haber Institute, Max Planck Society, ou_634546              
2Departments of Chemistry and Physics, University of Toronto, Toronto, ON M5S 3H6, Canada, ou_persistent22              
3European Laboratory for Non-Linear Spectroscopy (LENS), d via Nello Carrara 1, I-50019 Sesto Fiorentino, Italy, ou_persistent22              
4Dipartimento di Chimica, Universita` di Firenze, via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy, ou_persistent22              
5Atomically Resolved Structural Dynamics Division, Max Planck Research Department for Structural Dynamics, Department of Physics, University of Hamburg, External Organizations, ou_2173636              
6Centre for Free Electron Laser Science, Hamburg, Germany , ou_persistent22              

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 Abstract: The linear and two-dimensional infrared (2DIR) responses of the amide I vibrational mode in liquid formamide are investigated experimentally and theoretically using molecular dynamics simulations. The recent method based on the numerical integration of the Schrödinger equation is employed to calculate the 2DIR spectra. Special attention is devoted to the interplay of the structural dynamics and the excitonic nature of the amide I modes in determining the optical response of the studied system. In particular, combining experimental data, simulated spectra and analysis of the simulated atomic trajectory in terms of a transition dipole coupling model, we provide a convincing explanation of the peculiar features of the 2DIR spectra, which show a substantial increase of the antidiagonal bandwidth with increasing frequency. We point out that, at variance with liquid water, the 2DIR spectral profile of formamide is determined more by the excitonic nature of the vibrational states than by the fast structural dynamics responsible for the frequency fluctuations.

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Language(s): eng - English
 Dates: 2010-12-232011-04-192011-05-132011-06-21
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C0CP02961K
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: - Volume / Issue: 13 (23) Sequence Number: - Start / End Page: 11351 - 11358 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1