			15min:

CALCULATED SPECTROSCOPIC PROPERTIES FOR CLUSTER ANIONS OF TYPE Hal^- cdot

HCCH
(Hal: F, Cl, Br, and I).

P. BOTSCHWINA, R. OSWALD, S. SCHMATZ, Institut für Physikalische Chemie, Universität Göttingen, Tammannstraße 6, D-37077 Göttingen, Germany; AND H. STOLL, Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

Large-scale coupled cluster calculations were carried out for the complexes formed by a halide anion and an acetylene molecule, all of which have linear equilibrium structures . The complex [F cdot cdot cdot H cdot cdot cdot CCH]^- is most strongly bound and extremely anharmonic. A comparative discussion of various spectroscopic properties is given.