All the adiabatic bound states of NO{sub 2}
- Fakultaet fuer Physik, Universitaet Freiburg, Hermann-Herder Strasse 3, D-70104 Freiburg (Germany)
- Chemistry Department, University of California, Irvine, California 92697 (United States)
- University of Southern California, Los Angeles, California 90089 (United States)
We calculated all 2967 even and odd bound states of the adiabatic ground state of NO{sub 2}, using a modification of the abthinspinitio potential energy surface 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 by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the potential minimum), is 10{sup {minus}4} or better, corresponding to an absolute error of less than about 2.5thinspcm{sup {minus}1}. Near the dissociation threshold the average density of states is about 0.2/cm{sup {minus}1} for each symmetry. Statistical analysis of the states shows some interesting structure of the rigidity parameter {Delta}{sub 3} as a function of energy. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 638748
- Journal Information:
- Journal of Chemical Physics, Vol. 109, Issue 3; Other Information: PBD: Jul 1998
- Country of Publication:
- United States
- Language:
- English
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