High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH

The ν band of CF NH near 830 cm has been measured with a resolution of 0.003 cm and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G SCF level, and all...

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Veröffentlicht in:	Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 1992-03, Vol.47 (3), p.475-479
Hauptverfasser:	Bürger, Hans, Kuna, Ralf, Pawelke, Gottfried, Sommer, Silvia, Thiel, Walter
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Exact sciences and technology Molecular properties and interactions with photons Physics Properties of molecules and molecular ions Rotation, vibration and vibration-rotation constants
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Beschreibung
Zusammenfassung:	The ν band of CF NH near 830 cm has been measured with a resolution of 0.003 cm and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G SCF level, and all vibration-rotation interaction constants and anharmonicity constants x are predicted. The theoretical results are compared with the available experimental data
ISSN:	0932-0784 1865-7109
DOI:	10.1515/zna-1992-0306