All the nonadiabatic (J=0) bound states of NO{sub 2}
- Fakultaet fuer Physik, Universitaet Freiburg, Hermann-Herder Strasse 3, D-70104 Freiburg (Germany)
- Department of Chemistry, University of California, Irvine, California 92697 (United States)
- Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States)
We calculated all 3170 A{sub 1} and B{sub 2} (J=0) vibronic bound states of the coupled electronic ground ({tilde X}&hthinsp;{sup 2}A{sub 1}) and the first excited ({tilde A}&hthinsp;{sup 2}B{sub 2}) surfaces of NO{sub 2}, using a modification of the {ital ab initio} potentials of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated from a DVR Hamiltonian in Radau coordinates. The rms error of the eigenenergies is about 2.5 cm{sup {minus}1}, corresponding to a relative error of 10{sup {minus}4} near the dissociation energy. The results are compared with the adiabatic and diabatic levels calculated from the same surfaces, with experimental data, and with some approximations for the number of states function N(E). The experimental levels are reproduced fairly well up to an energy of 12&hthinsp;000 cm{sup {minus}1} above the potential minimum while the total number of bound levels agrees to within 2{percent} with that calculated from the phase space volume. {copyright} {ital 1999 American Institute of Physics.}
- OSTI ID:
- 307257
- Journal Information:
- Journal of Chemical Physics, Vol. 110, Issue 8; Other Information: PBD: Feb 1999
- Country of Publication:
- United States
- Language:
- English
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