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

Abstract

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.

Authors:
;  [1]
  1. Groupe de Spectrometrie Moleculaire et Atmospherique, Reims (France)
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
501883
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 55; Journal Issue: 5; Other Information: PBD: 5 Sep 1995
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 36 MATERIALS SCIENCE; 40 CHEMISTRY; NITROGEN OXIDES; VIBRATIONAL STATES; GROUND STATES; CALCULATION METHODS; HAMILTONIANS; INFRARED SPECTRA; ENERGY LEVELS; THEORETICAL DATA

Citation Formats

Vilanove, H, and Jacon, M. Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}. United States: N. p., 1995. Web. doi:10.1002/qua.560550506.
Vilanove, H, & Jacon, M. Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}. United States. https://doi.org/10.1002/qua.560550506
Vilanove, H, and Jacon, M. 1995. "Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}". United States. https://doi.org/10.1002/qua.560550506.
@article{osti_501883,
title = {Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO{sub 2}},
author = {Vilanove, H and Jacon, M},
abstractNote = {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.},
doi = {10.1002/qua.560550506},
url = {https://www.osti.gov/biblio/501883}, journal = {International Journal of Quantum Chemistry},
number = 5,
volume = 55,
place = {United States},
year = {Tue Sep 05 00:00:00 EDT 1995},
month = {Tue Sep 05 00:00:00 EDT 1995}
}