AB-INITIO STUDY OF NO2 .4. VIBRATIONAL LEVELS OF THE GROUND ELECTRONIC-STATE OF NO2 IN BOTH THE DIABATIC AND ADIABATIC REPRESENTATIONS OF THE POTENTIAL

Large-scale variational calculations of high-lying vibrational levels of the ground electronic state of NO2 are reported in both the diabatic and adiabatic representations of the potential. We have used and modified the MRD-CI analytical surfaces by Hirsch et al. and the Carter-Handy method. Vibrational bands of the diabatic potential have been computed and converged up to 18000 cm-1, and the vibrational levels of the adiabatic surface have been compared with the experimental results up to 5000 cm-1.