Ab initiostudy of NO2

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Abstract
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.