An a b i n i t i o calculation of spectroscopic properties of the azide anion

Using a basis set of 99 contracted Gaussian type orbitals and Meyer’s coupled electron pair approximation (CEPA), several spectroscopic properties such as vibrational frequencies, rotational, and centrifugal distortion, and vibration–rotation coupling constants were calculated for different isotopomers of the azide anion N−3. The ν3 band (asymmetric stretch) of 14N−3 is predicted to be extremely intense.