Ab initio self-consistent-field results at the UHF/DZP level for the isotopic shifts of 15N- and 18O-substituted sym-NO3 in D3h, C2v, and Cs, symmetries are presented. The calculated isotopic shifts for 15N-substituted sym-NO3 in C2v and Cs symmetry are in close agreement with the only observed isotopic shift. It is proposed that, in order to ascertain the equilibrium molecular symmetry for sym-NO3, the isotopic experiments with 18O substitution be performed. Molecular constants and zero-point energies for the D3h, C2v, and Cs geometries are also reported.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry