ALL THE ADIABATIC BOUND-STATES OF NO2

We calculated all 2967 even and odd bound states of the adiabatic grou nd state of NO2, using a modification of the ab initio potential energ y surface of Leonardi et al: [J. Chem. Phys. 105, 9051 (1996)]. The ca lculation was performed by harmonic inversion of the Chebyshev correla tion function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the pote ntial minimum), is 10(-4) or better, corresponding to an absolute erro r of less than about 2.5 cm(-1). Near the dissociation threshold the a verage density of : states is about 0.2/cm(-1) for each symmetry. Stat istical analysis of the states shows some interesting structure of the rigidity parameter Delta(3) as a function of energy. (C) 1998 America n Institute of Physics.