All bound states of NO_2 (J=0)

Details All bound states of NO_2 (J=0) All bound states of NO_2 (J=0)

1997-12-11

arxiv.org/abs/quant-ph/9712024v3

Physics

Quantum Physics

18 pages of LaTeX including 4 figures. A Postscript of HTML version of this paper can be obtained via: http://phya3.physik.u

Scientific paper

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO_2, 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 is $10^{-4}$ or better. Near the dissociation threshold the density of states is about 0.3cm$^{-1}$. Statistical analysis of the states shows some interesting structure of the rigidity parameter $\Delta_3$ as a function of energy.

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