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

Kemisk Institut

23 Citationer (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 (CHBrF2)-Br-79 and (CHBrF2)-Br-81 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 v(4) fundamental band of (CHBrF2)-Br-79. 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 v(4) band is essentially unaffected by perturbations.

Originalsprog	Engelsk
Tidsskrift	Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Vol/bind	115
Udgave nummer	4
Sider (fra-til)	453-459
Antal sider	7
ISSN	1089-5639
DOI	https://doi.org/10.1021/jp110510v
Status	Udgivet - 3 feb. 2011

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10.1021/jp110510v

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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.

I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 115, Nr. 4, 03.02.2011, s. 453-459.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › 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, bind 115, nr. 4, s. 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.",

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

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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

Y1 - 2011/2/3

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.

U2 - 10.1021/jp110510v

DO - 10.1021/jp110510v

M3 - Journal article

C2 - 21174444

SN - 1089-5639

VL - 115

SP - 453

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

IS - 4

ER -

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

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