MRD-CI STATIONARY-POINTS, DISSOCIATION-ENERGIES, AND CONICAL-INTERSECTION POTENTIALS OF THE 4 LOWEST DOUBLET STATES OF NH2

The MRD-CI equilibrium structures, transition energies, barriers to li nearity, and dissociation energies of the (X) over tilde(2)B(1), (A) o ver tilde(2)A(1), and (B) over tilde(2)B(2) electronic states of NH2 h ave been calculated with large AO and natural MO bases. We have also i nvestigated the two-dimensional potentials for the C-2 nu (A) over til de(2)A(1)/(B) over tilde(2)B(2) and C-infinity nu 1(2) Pi/(2) Sigma(-) conical intersections. The theoretical energies, mainly the barriers to linearity, are in good agreement with the experimental values, and the (B) over tilde(2)B(2) State is bound with respect to its dissociat ion limits. The (A) over tilde(2)A(1)/(B) over tilde(2)B(2) and 1(2) P i/1(2) Sigma(-) states intersect at energies larger than 38 000 cm-l a nd at the beginning of the corresponding dissociation channels N + H-2 and NH + H, thus affecting the NH2 photodissociations.