Method of solution

A basis set is constructed as the product of Morse oscillato

JOURNAL OF MOLECULAR SPECTROSCOPY 99,263-278 (1983) Ab lnitio Rovibrational Spectrum of LiNC and LiCN

Rovibrational calculations are performed on an ab initio potential energy surface for lithium cyanide. Vibrational states localized about both the isocyanide structure and the metastable cyanide structure are found. Calculated fundamental frequencies are LiNC 126.6 cm- ’ (bend) and 754.3 cm- ’ (stretch); LiCN 165.8 cm- ’ (bend) and 68SJ cm- ’ (stretch). Many states are found in the region of the barrier to isomerization, some of which are delocalized (~l~opic). I