Title :

New vibrational assignments for the nu1 to nu17 vibrational modes of aziridine and first analysis of the high resolution infrared spectrum of aziridine between 720 cm-1 and 1050 cm-1

Author(s) :

Ngom, Malick [Auteur]
Université Paris-Est Créteil Val-de-Marne - Paris 12 [UPEC UP12]
Kwabia-Tchana, Fridolin [Auteur]
Laboratoire Interuniversitaire des Systèmes Atmosphériques [LISA (UMR_7583)]
Perrin, Agnes [Auteur correspondant]
Laboratoire Interuniversitaire des Systèmes Atmosphériques [LISA (UMR_7583)]
Guillemin, Jean-Claude [Auteur]
Institut des Sciences Chimiques de Rennes [ISCR]
Flaud, Jean Marie [Auteur]
Laboratoire Interuniversitaire des Systèmes Atmosphériques [LISA (UMR_7583)]
Demaison, Jean [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Ngom, Abib [Auteur]
Université Cheikh Anta Diop de Dakar [Sénégal] [UCAD]

Journal title :

Molecular Physics

Pages :

1

Publisher :

Taylor & Francis

Publication date :

2011-08-09

ISSN :

0026-8976

English keyword(s) :

Physical Sciences

HAL domain(s) :

Physique [physics]/Matière Condensée [cond-mat]

English abstract : [en]

Fourier transform spectra of aziridine (C2H4NH) were recorded at high resolution (0.002 or 0.003 cm-1) in the 600-1750 and 1750-4000 cm-1 regions, using a Bruker IFS125HR spectrometer, located at the LISA facility in ...
Show more >Fourier transform spectra of aziridine (C2H4NH) were recorded at high resolution (0.002 or 0.003 cm-1) in the 600-1750 and 1750-4000 cm-1 regions, using a Bruker IFS125HR spectrometer, located at the LISA facility in Creteil. In parallel, the harmonic force field of aziridine was evaluated analytically at the optimized geometry with second-order Møller-Plesset perturbation theory (MP2) together with the correlation-consistent polarized valence triple zeta basis sets cc-pVTZ. These ab initio predictions were used to perform consistent vibrational assignments for the nu1 to nu17 fundamental bands of aziridine observed in the infrared spectra recorded during this study. Finally, a first detailed rotational assignment was performed for two B-type bands located at 772.3571 cm-1 (nu10, CH2 rock) and 997.1592 cm-1 (nu8, NH bend) and for an A-type band located at 904.0429 cm-1 nu17 , ring deform). We noticed that the nu10 band is weakly perturbed, presumably because the v10 = 1 rotational levels are coupled with those of the v18 = 1 dark band located around 817 cm-1 through B-type and C-type Coriolis resonances.Show less >

Language :

Anglais

Popular science :

Non

Collections :

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

Source :

Harvested from HAL