A spectroscopic study of CH2 (79)BrF in the infrared and microwave regions has been carried out. The rovibrational spectrum of the v5 fundamental interacting with 2v6 has been investigated by high-resolution FTIR spectroscopy. Owing to the weakness of the 2v6 band, the v6=2 state constants have been derived from v6 = 1. For this reason, the rotational spectra of the ground and v6= 1 states have been observed by means of microwave spectroscopy. Highly accurate ab initio computations have also been performed at the CCSD(T) level of theory in order to support the experimental investigation. As far as the v5 band is concerned, the analysis of the rovibrational structure led to the identification of more than 3000 transitions, allowing the determination of a set of spectroscopic parameters up to sextic distortion terms and pointing out first-order c-type Coriolis interaction with the v6=2 state. With regard to the pure rotational spectra measurements, the assignment of several DJ = 0, +1 transitions allowed the determination of the rotational, all the quartic, and most of the sextic centrifugal distortion constants, as well as the full bromine quadrupole coupling tensor for both the ground and v6 = 1 states.

High-resolution FTIR, microwave, and ab initio investigations of CH279BrF: ground, v5 = 1, and v6 = 1, 2 state constants

BALDACCI, Agostino;STOPPA, Paolo;PIETROPOLLI CHARMET, Andrea;GIORGIANNI, Santi;
2007-01-01

Abstract

A spectroscopic study of CH2 (79)BrF in the infrared and microwave regions has been carried out. The rovibrational spectrum of the v5 fundamental interacting with 2v6 has been investigated by high-resolution FTIR spectroscopy. Owing to the weakness of the 2v6 band, the v6=2 state constants have been derived from v6 = 1. For this reason, the rotational spectra of the ground and v6= 1 states have been observed by means of microwave spectroscopy. Highly accurate ab initio computations have also been performed at the CCSD(T) level of theory in order to support the experimental investigation. As far as the v5 band is concerned, the analysis of the rovibrational structure led to the identification of more than 3000 transitions, allowing the determination of a set of spectroscopic parameters up to sextic distortion terms and pointing out first-order c-type Coriolis interaction with the v6=2 state. With regard to the pure rotational spectra measurements, the assignment of several DJ = 0, +1 transitions allowed the determination of the rotational, all the quartic, and most of the sextic centrifugal distortion constants, as well as the full bromine quadrupole coupling tensor for both the ground and v6 = 1 states.
File in questo prodotto:
File Dimensione Formato  
JPCA_2007_111_7090.pdf

non disponibili

Tipologia: Documento in Post-print
Licenza: Accesso chiuso-personale
Dimensione 191.78 kB
Formato Adobe PDF
191.78 kB Adobe PDF   Visualizza/Apri

I documenti in ARCA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/31681
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 19
  • ???jsp.display-item.citation.isi??? 18
social impact