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

摘要

The v 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 α and anharmonicity constants x are predicted. The theoretical results are compared with the available experimental data.