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Issue 23, 2011
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Excitonic effects in two-dimensional vibrational spectra of liquid formamide

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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.

Graphical abstract: Excitonic effects in two-dimensional vibrational spectra of liquid formamide

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Article information


Submitted
23 Dec 2010
Accepted
19 Apr 2011
First published
13 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11351-11358
Article type
Paper

Excitonic effects in two-dimensional vibrational spectra of liquid formamide

A. Paarmann, M. Lima, R. Chelli, V. V. Volkov, R. Righini and R. J. D. Miller, Phys. Chem. Chem. Phys., 2011, 13, 11351
DOI: 10.1039/C0CP02961K

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