Jansen, Georg; Hess, Bernd Artur:
Ab initio interaction potentials between an argon atom and the imidogen (NH) radical in the states X 3S-, a 1D, and b 1S+.
1992
In: Chemical Physics Letters, Jg. 192 (1992), Heft 1, S. 21 - 28
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Titel:
Ab initio interaction potentials between an argon atom and the imidogen (NH) radical in the states X 3S-, a 1D, and b 1S+.
Autor(in):
Jansen, Georg im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Hess, Bernd Artur
Erscheinungsjahr:
1992
Erschienen in:
Chemical Physics Letters, Jg. 192 (1992), Heft 1, S. 21 - 28
ISSN:

Abstract:

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.