ABINITIO INTERACTION POTENTIALS BETWEEN AN AR ATOM AND THE NH RADICAL IN THE STATES X-3-SIGMA-, A-1-DELTA AND B-1-SIGMA+

Using extended basis sets in complete active space self-consistent field and averaged coupled-pair functional calculations, the potential energy surfaces for the interaction of an Ar atom with the NH radical in its three lowest electronic states were determined. While the ground-state interaction energy surface was found to have its absolute minimum at a non-linear geometry of the Ar-NH complex, the other surfaces have their absolute minima at linear geometries with Ar next to H.