Complex multireference configuration interaction calculations employing a coupled diabatic representation for the 2Pi(g) resonance states of N2(-).
Complex multireference configuration interaction calculations have been carried out for the lowest resonance states of (2)Pi(g) symmetry of the N(2)(-) molecule. It is shown that there is a forbidden crossing between the two lowest roots of this symmetry and that a satisfactory calculation of vibrational levels and cross sections therefore requires inclusion of both states and the coupling between them. A diabatic representation for the two (2)Pi(g) states was determined and vibronic calculations of the cross sections for vibrational excitation were carried out with a two-dimensional complex variational program.
Honigmann
Michael
M
Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaussstrasse 20, D-42119 Wuppertal, Germany. honigwtal@yahoo.de
Buenker
Robert J
RJ
Liebermann
Heinz-Peter
HP