Title :

The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations.

Author(s) :

Pirali, Olivier [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Goubet, Manuel [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Huet, Therese [Auteur]
Physique Moléculaire aux Interfaces [PMI]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Georges, Robert [Auteur]
Institut de Physique de Rennes [IPR]
Soulard, Pascale [Auteur]
Laboratoire de Dynamique Interactions et Réactivité [LADIR]
Asselin, Pierre [Auteur]
Laboratoire de Dynamique Interactions et Réactivité [LADIR]
Courbe, Jonathan [Auteur]
Institut de Physique de Rennes [IPR]
Roy, Pascal [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Vervloet, Michel [Auteur]
Synchrotron SOLEIL [SSOLEIL]

Journal title :

Physical Chemistry Chemical Physics

Pages :

10141-10150

Publisher :

Royal Society of Chemistry

Publication date :

2013-04-19

ISSN :

1463-9076

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Sciences du Vivant [q-bio]/Biochimie, Biologie Moléculaire/Biophysique

English abstract : [en]

Using synchrotron radiation, we performed the rotationally resolved Fourier transform infrared absorption spectroscopy of three bands of naphthalene C10H8, namely ν46-0 (centered at 782 cm(-1), 12.7 μm), ν47-0 (centered ...
Show more >Using synchrotron radiation, we performed the rotationally resolved Fourier transform infrared absorption spectroscopy of three bands of naphthalene C10H8, namely ν46-0 (centered at 782 cm(-1), 12.7 μm), ν47-0 (centered at 474 cm(-1), 21 μm), and ν48-0 (centered at 167 cm(-1), 60 μm). The intense CH bending out of plane ν46-0 band was recorded under supersonic jet-cooled conditions using a molecular beam (the Jet-AILES apparatus) and the low frequency ν47-0 and ν48-0 bands were measured at room temperature in a long absorption path cell. The simultaneous rotational analysis of these bands permitted us to refine the ground state (GS) and ν46 rotational spectroscopic constants and to provide the first sets of constants for the ν47 and ν48 modes. The experimental rotational constants were then used as reference data to calibrate theoretical models in order to provide new insights into the accuracy of anharmonic calculations. The B97-1 functional associated with the cc-pVTZ and ANO-RCC basis sets gave a consistent set of results, for rotational constants and fundamental frequencies. The data presented here pave the way for the search of naphthalene through its far-infrared spectrum in different objects of the interstellar medium.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Modélisation de mouvements de torsion : signature spectroscopique de molécules astrophysiques et pré-biotiques entre 0,001 et 2 Thz.
De l'origine des poussières exozodiacales

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL