Ab initio interaction potentials between an argon atom and the imidogen (NH) radical in the states X 3S-, a 1D, and b 1S+.
In: Chemical Physics Letters, Jg. 192 (1992) ; Nr. 1, S. 21-28
Zeitschriftenaufsatz / Fach: Chemie
Using extended basis sets in complete active space SCF and averaged coupled-pair functional calcns., the potential energy surfaces for the interaction of an Ar atom with the NH radical in its three lowest electronic states were detd. While the ground-state interaction energy surface was found to have its abs. min. at a non-linear geometry of the Ar-NH complex, the other surfaces have their abs. min. at linear geometries with Ar next to H.