Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}
Journal Article
·
· International Journal of Quantum Chemistry
- Groupe de Spectrometrie Moleculaire et Atmospherique, Reims (France)
The discrete variable representation method (DVR) is applied to the calculation of the J = 0 vibrational energy levels of the ground electronic state of nitrogen dioxide, a molecule which shows a large amplitude bending vibration. The Hamiltonian is expressed in Johnson hyperspherical coordinates and developed on a DVR basis set for each coordinate. A successive diagonalization-truncation method is applied which gives accurate values for the energy levels up to {approx_equal} 7000 cm{sup -1}. 23 refs., 3 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 501883
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 5 Vol. 55; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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