Potential function for the low frequency bending mode of silylisocyanate

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Abstract
The infrared spectral (3500–200 cm−1) for H3SiNCO and D3SiNCO in the vapor and solid states and the Raman spectra (3000–50 cm−1) for all three physical states have been recorded. The Raman spectra of the gas‐phase samples exhibit a number of Q branches between 90 and 150 cm−1 which have been assigned to the double quantum transitions associated with the skeletal bending mode of a quasilinear molecule. An anharmonic potential of the form V=Aq4+Bq2 has been used to adequately explain the observed spectra, and the values for the potential constants are A=0.858 and B=−12.5 for the ’’light’’ species and A=0.780 and B=−11.9 for the ’’heavy’’ isotope. These potential surfaces indicate a barrier of 45 cm−1 at the linear skeletal configuration with only two vibrational levels below the barrier. The potential function and barrier are discussed in the context of previous studies.