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Ab initio studies are reported for the isomers HNCO, HOCN, HCNO, HONC, HNOC and HCON. The Møller-Plesset method (MP2) has been used to determine quadratic, cubic and quartic force constants in normal coordinates. As a result, both harmonic and anharmonic spectroscopic constants have been obtained, many of which are in good agreement with available experimental values. HCNO, fulminic acid, is a special case, being the classic four-atom quasilinear molecule. A full 6-dimensional potential surface has been obtained, and its low lying rovibrational levels have been calculated using the (6-dimensional) variational method. Good agreement with the principal features of the rovibrational spectrum has been obtained.
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Pinnavaia et al. (1993) studied this question.
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