High-Resolution Analysis of the ν4 Absorption Band of CH279BrF

Baldacci, A.; Stoppa, Paolo; Gambi, A.

doi:10.1006/jmsp.2000.8086

Cited by 9 publications

(10 citation statements)

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“…In Table 9, the rotational and centrifugal distortion constants, calculated with the anharmonic force fields B3LYP, MP2(full), CCSD(T), and the hybrid CCSD(T)+MP2(full), CCSD(T)+B3LYP both in normal and internal coordinates space as previously depicted are reported together with the corresponding experimental data for CH 2 79 BrF. The theoretical ground-state rotational constants (A 0 , B 0 , C 0 ) have been obtained from the associated equilibrium constants (A e , B e , C e ) by taking into account the effects of vibration-rotation coupling through perturbation theory [25,26].…”

Section: Resultsmentioning

confidence: 99%

“…Recently bromofluoromethane (CFC-31B1), a dihalogen substituted methane having an ozone deplection potential of 0.73 with respect to CCl 3 F (CFC-11), has been investigated by medium-and high-resolution infrared (IR) spectroscopy [1][2][3].…”

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confidence: 99%

“…[1] the vibrational spectra of CH 2 BrF were studied in the region below 6200 cm −1 at medium resolution and an ab initio investigation comprehensive of harmonic force field calculation was also performed. Employing a 90% enriched specimen of CH 2 79 BrF, the high resolution infrared spectrum of the ν 4 fundamental vibration allowed the determination of the excited and ground state constants including some sextic centrifugal distortion terms [2].…”

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confidence: 99%

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Anharmonic force fields of bromofluoromethane

Gambi

2007

Molecular Physics

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High-level ab initio calculations with relatively large basis sets are reported for bromofluoromethane, CH2BrF. Correlated harmonic and anharmonic force constants are obtained from several levels of theory including second-order Moller-Plesset perturbation and coupled cluster CCSD(T). Density functional theory and to be more precise the B3LYP functional, is also employed. Results are used to determine a number of anharmonic molecular properties, including vibration-rotation interaction constants, vibrational anharmonicity constants, fundamental vibrational frequencies, sextic centrifugal distortion constants and rotational constants which include zero-point corrections. Good agreement with available experimental data is found combining coupled cluster CCSD(T) optimized geometry and harmonic force field with cubic and quartic force constants obtained at MP2 level of theory, a cost-effective computation in terms of time. Moreover, transformations of the force. elds in mass-independent internal coordinate force constants suitable for other isotopologues of CH2BrF are also investigated

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confidence: 99%

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Anharmonic force fields of bromofluoromethane

Gambi

2007

Molecular Physics

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“…In the same year, the high-resolution analysis of the m 4 band of CH 2 79 BrF was carried by Baldacci et al [3]. That study also allowed the improvement of the ground-state rotational constants of CH 2 79 BrF.…”

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confidence: 96%

“…[2] an ab initio investigation of the molecular structure and anharmonic force field was also performed. In the same year, the high-resolution analysis of the m 4 band of CH 2 79 BrF was carried by Baldacci et al [3]. That study also allowed the improvement of the ground-state rotational constants of CH 2 79 BrF.…”

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confidence: 96%