1. High-Resolution FTIR, Microwave, and Ab Initio Investigations of CH279BrF: Ground, v51, and v61, 2 State Constants.
- Author
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Agostino Baldacci, Paolo Stoppa, Andrea Pietropolli Charmet, Santi Giorgianni, Gabriele Cazzoli, Cristina Puzzarini, and René Wugt Larsen
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PHYSICAL & theoretical chemistry , *SCIENCE , *CHEMISTRY , *PHYSICAL sciences - Abstract
A spectroscopic study of CH279BrF in the infrared and microwave regions has been carried out. The rovibrational spectrum of the 5fundamental interacting with 26has been investigated by high-resolution FTIR spectroscopy. Owing to the weakness of the 26band, the v62 state constants have been derived from v61. For this reason, the rotational spectra of the ground and v61 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 5band 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 v62 state. With regard to the pure rotational spectra measurements, the assignment of several J0, 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 v61 states. [ABSTRACT FROM AUTHOR]
- Published
- 2007
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