All the adiabatic bound states of NO2

摘要

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 Delta(3) as a function of energy. (C) 1998 American Institute of Physics. [References: 35]