All the adiabatic bound states of NO2

Abstract

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO2, using a modification of the ab initio potential energy surface of Leonardi et al. [J. Chem. Phys. 105, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the potential minimum), is 10−4 or better, corresponding to an absolute error of less than about 2.5 cm−1. Near the dissociation threshold the average density of states is about 0.2/cm−1 for each symmetry. Statistical analysis of the states shows some interesting structure of the rigidity parameter Δ3 as a function of energy.