Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}

Journal Article · Tue Sep 05 00:00:00 EDT 1995 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.560550506· OSTI ID:501883

Vilanove, H; Jacon, M ^[1]

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1. 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, Vol. 55, Issue 5; Other Information: PBD: 5 Sep 1995
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
36 MATERIALS SCIENCE
40 CHEMISTRY
NITROGEN OXIDES
VIBRATIONAL STATES
GROUND STATES
CALCULATION METHODS
HAMILTONIANS
INFRARED SPECTRA
ENERGY LEVELS
THEORETICAL DATA