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  • Title: Microwave, high-resolution infrared, and quantum chemical investigations of CHBrF2: ground and v4 = 1 states.
    Author: Cazzoli G, Cludi L, Puzzarini C, Stoppa P, Pietropolli Charmet A, Tasinato N, Baldacci A, Baldan A, Giorgianni S, Wugt Larsen R, Stopkowicz S, Gauss J.
    Journal: J Phys Chem A; 2011 Feb 03; 115(4):453-9. PubMed ID: 21174444.
    Abstract:
    A combined microwave, infrared, and computational investigation of CHBrF(2) is reported. For the vibrational ground state, measurements in the millimeter- and sub-millimeter-wave regions for CH(79)BrF(2) and CH(81)BrF(2) provided rotational and centrifugal-distortion constants up to the sextic terms as well as the hyperfine parameters (quadrupole-coupling and spin-rotation interaction constants) of the bromine nucleus. The determination of the latter was made possible by recording of spectra at sub-Doppler resolution, achieved by means of the Lamb-dip technique, and supporting the spectra analysis by high-level quantum chemical calculations at the coupled-cluster level. In this context, the importance of relativistic effects, which are of the order of 6.5% and included in the present work using second-order direct perturbation theory, needs to be emphasized for accurate predictions of the bromine quadrupole-coupling constants. The infrared measurements focused on the ν(4) fundamental band of CH(79)BrF(2). Fourier transform investigations using a synchrotron radiation source provided the necessary resolution for the observation and analysis of the rotational structure. The spectroscopic parameters of the v(4) = 1 state were found to be close to those of the vibrational ground state, indicating that the ν(4) band is essentially unaffected by perturbations.
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