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EnglishA combined microwave, infrared, and computational investigation of CHBrF2 is reported. For the vibrational ground state, measurements in the millimeter- and sub-millimeter-wave regions for CH79BrF2 and CH81BrF2 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 ν4 fundamental band of CH79BrF2. 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 v4 ) 1 state were found to be close to those of the vibrational ground state, indicating that the ν4 band is essentially unaffected by perturbations.
| Titolo: | Microwave, High-Resolution Infrared, and Quantum-Chemical Investigations of CHBrF2: the Ground and v4 =1 States |
| Autore/i: | CAZZOLI, GABRIELE; CLUDI, LINO; PUZZARINI, CRISTINA; P. Stoppa; A. Pietropolli Charmet; N. Tasinato; A. Baldacci; A. Baldan; S. Giorgianni; R. W. Larsen; S. Stopkowicz; J. Gauss |
| Autore/i Unibo: | |
| Anno: | 2011 |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp110510v |
| Abstract: | A combined microwave, infrared, and computational investigation of CHBrF2 is reported. For the vibrational ground state, measurements in the millimeter- and sub-millimeter-wave regions for CH79BrF2 and CH81BrF2 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 ν4 fundamental band of CH79BrF2. 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 v4 ) 1 state were found to be close to those of the vibrational ground state, indicating that the ν4 band is essentially unaffected by perturbations. |
| Data prodotto definitivo in UGOV: | 2013-06-12 12:16:42 |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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