Abstract
The anharmonicity of the hydrogen-bonded (N … H) and proton-donor (C—H) stretching modes of the linear (HCN)3 species are calculated at the SCF level with the 4-31G and 6-31G** basis sets. Third and fourth energy derivatives and second and third dipole moment derivatives, which are needed to calculate the anharmonic terms, were evaluated by means of the one-dimensional Chebyshev polynomial fitting to the calculated ab initio points. Frequencies and intensities of overtone bands are reported and the effect of geometry relaxation on the polynomial fitted derivatives as well as mechanical anharmonicity on the vibrational intensities discussed. Key words: H-bonding, anharmonicity, vibrational frequencies, intensities.
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