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Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field |
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| Authors: | Claude Pouchan Michel Gelize-Duvignau |
| Institution: | Laboratoire de Chimie Structurale, UMR 5624, Université de Pau et des Pays de l'Adour, IFR, Rue Jules Ferry, F-64000, Pau, France |
| Abstract: | Some energy levels up to 3500 cm−1 above the zero point energy have been calculated for difluoromethanimine CF2NH and its deuterated isotopmer CF2ND from a complete quartic force field computed at MP2/6-311G** level of theory. The results show a very good agreement with the most reliable fundamental experimental values, the mean deviations being found to be 5 and 6 cm−1 for the two molecules studied. Our complete quartic force field predicts or confirms the assignment of some overtones and combination bands in the medium IR region. |
| Keywords: | Anharmonic potential energy surface Quartic force field Vibrational spectrum Difluoromethanimine Isotopmer |
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