FTIR spectroscopy of the 2v3 overtone band for different BrCN isotopomers: an improved evaluation of the anharmonic force field of cyanogen bromide |
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| Authors: | LUCA BIZZOCCHI CLAUDIO DEGLI ESPOSTI GIAN DOMENICO NIVELLINI |
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| Affiliation: | 1. Dipartimento di Chimica ‘G. Ciamician’ , Universit? di Bologna , Via F. Selmi 2, 40126, Bologna, Italy;2. Dipartimento di Chimica Fisica e Inorganica , Universit? di Bologna , Viale Risorgimento 4, 40136, Bologna, Italy |
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| Abstract: | The 2v3 overtone band of six different isotopomers of cyanogen bromide has been recorded in the range from 4200 to 4400 cm?1 with a resolution of 0.02 cm?1 using a Fourier transform infrared (FTIR) spectrometer. This allowed us to achieve complete knowledge of the energies for all levels corresponding to double vibrational excitation. An improved evaluation of the quartic force field of cyanogen bromide has been performed using the new data obtained together with those already known from previous works. Theoretical values derived from a recent ab initio calculation have been used to constrain the potential terms which cannot be determined with sufficient precision by the least-squares analysis of the available experimental data. |
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