English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  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.

Item is

Files

show Files
hide Files
:
c0cp02961k.pdf (Publisher version), 2MB
File Permalink:
-
Name:
c0cp02961k.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2011
Copyright Info:
RSC
License:
OA Allianzlizenz

Locators

show

Creators

show
hide
 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, 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              
5Max Planck Group for Atomically Resolved Dynamics, Department of Physics, University of Hamburg, Centre for Free Electron Laser Science, DESY, Germany, ou_persistent22              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2011-05-132011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c0cp02961k
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
Source Genre: Journal
 Creator(s):
Affiliations:
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