Discrete variable representation method applied to the determination of  J  = 0 vibrational bound states of NO 2 | Zendy

Vilanove H. | Zendy; Jacon M. | Zendy

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

Author(s) -

Vilanove H.,

Jacon M.

Publication year - 1995

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560550506

Subject(s) - hamiltonian (control theory) , discrete variable , amplitude , truncation (statistics) , representation (politics) , ground state , vibration , chemistry , basis set , molecule , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , mathematical optimization , statistics , politics , political science , law

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 ≃ 7000 cm −1 . © 1995 John Wiley & Sons, Inc.

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