			15min:

AB INITIO INVESTIGATION OF THE ELECTRONIC GROUND STATE OF THE NH-N₂ COMPLEX.

WAFAA M. FAWZY, Department of Chemistry, East Tennessee State University, Johnson City, TN 37504; MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322.

The NH-N₂ van der Waals complex has been examined at the CCSD(T) level of theory using the aug-cc-pVDZ basis set. The full basis set superposition error correction was applied. Two minimum energy structures were located for the electronic ground state. The global minimum corresponds to a linear geometry of the complex (NH-N-N), with D_e=199~cm^-1 and R_cm=4.3~Å. The secondary minimum corresponds to a T-shaped geometry of C_2v symmetry, where the nitrogen atom of the H-N moiety points toward the center of mass of the N₂ unit, aligned with the a-inertial axis of the complex. The binding energy and R_cm value for the secondary minimum were 117~cm^-1 and 3.7~Å, respectively. Results of the current work on the NH-N₂ complex will be discussed and compared to results of our previous work on the HN-H₂ complex.