High-resolution FTIR, microwave, and ab initio investigations of CH2 79BrF: ground, v(5) = 1, and v(6) = 1, 2 state constants.

Dipartimento di Chimica Fisica, Università Ca' Foscari di Venezia, Calle Larga S. Marta 2137, I-30123 Venice, Italy.
The Journal of Physical Chemistry A (Impact Factor: 2.78). 09/2007; 111(30):7090-7. DOI: 10.1021/jp0722051
Source: PubMed

ABSTRACT A spectroscopic study of CH279BrF in the infrared and microwave regions has been carried out. The rovibrational spectrum of the nu5 fundamental interacting with 2nu6 has been investigated by high-resolution FTIR spectroscopy. Owing to the weakness of the 2nu6 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 nu5 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 DeltaJ = 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.

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