DISCRETE VARIABLE REPRESENTATION METHOD APPLIED TO THE DETERMINATION OF J=O VIBRATIONAL BOUND-STATES OF NO2

The discrete variable representation method (DVR) is applied to the ca lculation of the J = 0 vibrational energy levels of the ground electro nic state of nitrogen dioxide, a molecule which shows a large amplitud e bending vibration. The Hamiltonian is expressed in Johnson hypersphe rical coordinates and developed on a DVR basis set for each coordinate . A successive diagonalization-truncation method is applied which give s accurate Values for the energy levels up to similar or equal to 7000 cm(-1). (C) 1995 John Wiley and Sons, Inc.