Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field-Reference-Cited by-同舟云学术

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Published:2015 Issue:39 Volume:17 Page:25968-25977
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Thaunay Florian¹²³⁴⁵,Dognon Jean-Pierre⁶⁷³⁸⁹,Ohanessian Gilles¹²³⁴⁵,Clavaguéra Carine¹²³⁴⁵

Affiliation:

1. Laboratoire de Chimie Moléculaire

2. Ecole Polytechnique

3. CNRS

4. 91128 Palaiseau Cedex

5. France

6. CEA/Saclay

7. DSM/IRAMIS/NIMBE

8. UMR 3685

9. Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie

Abstract

The Driven Molecular Dynamics approach has been adapted and associated with the AMOEBA polarizable force field to assign and visualize vibrational modes in infrared spectra obtained by molecular dynamics simulations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02270C

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