Complex multireference configuration interaction calculations employinga coupled diabatic representation for the ~2Пgresonance states of N_2~-

摘要

Complex multireference configuration interaction calculations have been carried out for the lowestresonance states of ~2П_gsymmetry of the N_2~- molecule. It is shown that there a forbidden crossingbetween the two lowest roots of this symmetry and that a satisfactory calculation of vibrationallevels and cross sections therefore requires inclusion of both states and the coupling between them.A diabatic representation for the two ~2П_gstates was determined and vibronic calculations of thecross sections for vibrational excitation were carried out with a two-dimensional complexvariational program.