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IR Dispersion of Liquid CH_{3}I. I. Optical Constants and Integrated Intensities

100%

Czarnecki M., Hawranek J.

Acta Physica Polonica A

1991

vol. 79

issue 4

437-450

The spectra of both components of the complex refractive index of liquid CH_{3}I were obtained in the infrared region using the thin film transmission method. Dispersion data and integrated intensities for principal bands were determined and discussed.

Analysis of Infrared Spectra of Neat Liquid N-Methylpyrrole

81%

Beć K., Wieczorek R., Łydżba-Kopczyńska B., Hawranek J.

Acta Physica Polonica A

2013

vol. 124

issue 1

115-121

The vibrational properties of neat liquid N-methylpyrrole were investigated. Quantitative near-infrared and mid-infrared spectra recordings including thin film MIR transmission studies were performed. Basing on these data the optical constants of N-methylpyrrole in the 12500-560 cm^{-1} region were determined. The experiment was supported by an anharmonic analysis based on Möller-Plesset perturbation theory and density functional theory level of theory, including the hybrid B2PLYP functional. Assignments of numerous bands observed in the liquid phase were proposed basing on potential energy distribution calculations and a comparison of experimental and simulated spectra was presented. The inaccuracy of static calculations in the reproduction of experimental spectrum in the C-H stretching region has been observed and explained by the rotation of methyl group. A vibrational spectrum was therefore calculated by the use of Car-Parinello molecular dynamics method for a better simulation of experimental spectrum.

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2 Acta Physica Polonica A

1 2013

1 1991

2 Hawranek J.

1 Beć K.

1 Czarnecki M.

1 Wieczorek R.

1 Łydżba-Kopczyńska B.

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IR Dispersion of Liquid CH_{3}I. I. Optical Constants and Integrated Intensities

Analysis of Infrared Spectra of Neat Liquid N-Methylpyrrole