Discrete variable representation method applied to the determination of J = 0 vibrational bound states of NO2

Abstract

AbstractThe 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.