Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States

Gabriele Cazzoli; Lino Cludi; Cristina Puzzarini; Paolo Stoppa; Andrea Pietropolli Charmet; Nicola Tasinato; Agostino Baldacci; Alessandro Baldan; Santi Giorgianni; Rene Wugt Larsen; Stella Stopkowicz; Juregen Gauss

doi:10.1021/jp110510v

Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States

Gabriele Cazzoli, Lino Cludi, Cristina Puzzarini, Paolo Stoppa, Andrea Pietropolli Charmet, Nicola Tasinato, Agostino Baldacci, Alessandro Baldan, Santi Giorgianni, Rene Wugt Larsen, Stella Stopkowicz, Juregen Gauss

Department of Chemistry

23 Citations (Scopus)

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 CH⁷⁹BrF ₂ 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 v₄ fundamental band of CH ⁷⁹BrF₂. 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 v₄ band is essentially unaffected by perturbations.

Original language	English
Journal	Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	115
Issue number	4
Pages (from-to)	453-459
Number of pages	7
ISSN	1089-5639
DOIs	https://doi.org/10.1021/jp110510v
Publication status	Published - 3 Feb 2011

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Cazzoli, G., Cludi, L., Puzzarini, C., Stoppa, P., Charmet, A. P., Tasinato, N., Baldacci, A., Baldan, A., Giorgianni, S., Larsen, R. W., Stopkowicz, S., & Gauss, J. (2011). Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 115(4), 453-459. https://doi.org/10.1021/jp110510v

Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2 : Ground and v(4)=1 States. / Cazzoli, Gabriele; Cludi, Lino; Puzzarini, Cristina et al.

In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 115, No. 4, 03.02.2011, p. 453-459.

Research output: Contribution to journal › Journal article › Research › peer-review

Cazzoli, G, Cludi, L, Puzzarini, C, Stoppa, P, Charmet, AP, Tasinato, N, Baldacci, A, Baldan, A, Giorgianni, S, Larsen, RW, Stopkowicz, S & Gauss, J 2011, 'Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 115, no. 4, pp. 453-459. https://doi.org/10.1021/jp110510v

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title = "Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States",

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 CH79BrF 2 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 v4 fundamental band of CH 79BrF2. 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 v4 band is essentially unaffected by perturbations.",

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T1 - Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2

T2 - Ground and v(4)=1 States

AU - Cazzoli, Gabriele

AU - Cludi, Lino

AU - Puzzarini, Cristina

AU - Stoppa, Paolo

AU - Charmet, Andrea Pietropolli

AU - Tasinato, Nicola

AU - Baldacci, Agostino

AU - Baldan, Alessandro

AU - Giorgianni, Santi

AU - Larsen, Rene Wugt

AU - Stopkowicz, Stella

AU - Gauss, Juregen

PY - 2011/2/3

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N2 - 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 CH79BrF 2 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 v4 fundamental band of CH 79BrF2. 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 v4 band is essentially unaffected by perturbations.

AB - 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 CH79BrF 2 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 v4 fundamental band of CH 79BrF2. 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 v4 band is essentially unaffected by perturbations.

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DO - 10.1021/jp110510v

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SN - 1089-5639

VL - 115

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EP - 459

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

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ER -

Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v(4)=1 States

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