High Resolution FTIR Study of the v8 Band and ab initio Calculation of the 
Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH

Bürger, Hans; Kuna, Ralf; Pawelke, Gottfried; Sommer, Silvia; Thiel, Walter

doi:10.1515/zna-1992-0306

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High Resolution FTIR Study of the v₈ Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF₂NH

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Citation

Bürger, H., Kuna, R., Pawelke, G., Sommer, S., & Thiel, W. (1992). High Resolution FTIR Study of the v₈ Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF₂NH. Zeitschrift fuer Naturforschung, A: Physical Sciences, 47(3), 475-479. doi:10.1515/zna-1992-0306.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB4D-1

Abstract

The v₈ band of CF₂ NH near 830 cm⁻¹ has been measured with a resolution of 0.003 cm⁻¹ 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 α_i and anharmonicity constants x_ij are predicted. The theoretical results are compared with the available experimental data.