Harris, G.J.; Polyansky, O.L.; Tennyson, J.; (2002) Ab initio rotation–vibration spectra of HCN and HNC. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 58 (4) pp. 673-690. 10.1016/S1386-1425(01)00664-3.

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Abstract

We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18 000 cm−1 above the zero point energy. This linelist contains more than 200 million lines each with frequencies and transition dipoles. The linelist has been calculated using our semi-global HCN/HNC VQZANO+PES and dipole moment surface, which were reported in van Mourik et al. (J. Chem. Phys. 115 (2001) 3706). With this linelist we synthesise absorption spectra of HCN and HNC at 298 K and we present the band centre and band transition dipoles for the bands which are major features in these spectra. Several of the HCN bands and many of the HNC bands have not been previously studied. Our line intensities reproduce via fully ab initio methods the unusual intensity structure of the HCN CN stretch fundamental (0001) for the first time and also the forbidden (0220) HCN bending overtone. We also compare the J=1→0 pure rotational transition dipole in the HCN/HNC ground and vibrationally excited states with experimental and existing ab initio results.

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