Journal of Physical Chemistry A, Vol.101, No.31, 5696-5699, 1997
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 linearity, and dissociation energies of the (X) over tilde(2)B(1), (A) over tilde(2)A(1), and (B) over tilde(2)B(2) electronic states of NH2 have been calculated with large AO and natural MO bases. We have also investigated the two-dimensional potentials for the C-2 nu (A) over tilde(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 dissociation limits. The (A) over tilde(2)A(1)/(B) over tilde(2)B(2) and 1(2) Pi/1(2) Sigma(-) states intersect at energies larger than 38 000 cm-l and at the beginning of the corresponding dissociation channels N + H-2 and NH + H, thus affecting the NH2 photodissociations.