All bound states of NO₂ (J=0)

1997/12/11 by R. F. Salzgeber, V. Mandelshtam, Salzgeber, R. F. +5
Physics and Astronomy · #FOS: Physical sciences #Quantum Physics (quant-ph) #quant-ph

paper · pdf · doi:10.48550/arxiv.quant-ph/9712024

18 pages of LaTeX including 4 figures. A Postscript of HTML version of this paper can be obtained via: http://phya3.physik.uni-freiburg.de/~rfs/rfs.html This paper was submitted to Journ. Chem. Phys

arxiv created 1998/02/06 · arxiv updated 2009/12/01

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 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 Δ₃ as a function of energy.

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