The gas-phase infrared spectra of bromodifluoromethane, CHBrF(2), have been examined at medium resolution in the range of 200-9500 cm(-1). The assignment of the absorptions in terms of fundamental, overtone, combination, and hot bands, assisted by quantum chemical calculations is consistent all over the region investigated. Accurate values of integrated band intensities have also been determined for the first time in the range of 500-6000 cm(-1). Structural and molecular spectroscopic properties have been calculated at high level of theory. The coupled cluster CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed and extrapolation to complete basis set has been considered for the equilibrium geometry. Vibrational analysis based on the second order perturbation theory has been carried out with the ab initio anharmonic force constants calculated using the second order Moller-Plesset perturbation as well as coupled cluster [CCSD(T)] theory. A good agreement between the computed and the experimental data also including the integrated infrared band intensities has been obtained.

Spectroscopic study of CHBrF(2) up to 9500 cm(-1): Vibrational analysis, integrated band intensities, and ab initio calculations

TASINATO, Nicola;
2010

Abstract

The gas-phase infrared spectra of bromodifluoromethane, CHBrF(2), have been examined at medium resolution in the range of 200-9500 cm(-1). The assignment of the absorptions in terms of fundamental, overtone, combination, and hot bands, assisted by quantum chemical calculations is consistent all over the region investigated. Accurate values of integrated band intensities have also been determined for the first time in the range of 500-6000 cm(-1). Structural and molecular spectroscopic properties have been calculated at high level of theory. The coupled cluster CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed and extrapolation to complete basis set has been considered for the equilibrium geometry. Vibrational analysis based on the second order perturbation theory has been carried out with the ab initio anharmonic force constants calculated using the second order Moller-Plesset perturbation as well as coupled cluster [CCSD(T)] theory. A good agreement between the computed and the experimental data also including the integrated infrared band intensities has been obtained.
Ab initio; Ab initio calculations; Anharmonic forces; Band intensity; CCSD; Complete basis sets; Correlation consistent basis sets; Coupled clusters; Equilibrium geometries; Experimental data; Gasphase; Hot band; Infrared band intensities; Infrared spectrum; Quantum chemical calculations; Second order perturbation theory; Second orders; Spectroscopic property; Spectroscopic studies; Vibrational analysis
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/66196
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