DENSITY-FUNCTIONAL THEORY STUDY OF OCNS (N = 2-6)

Density functional theory calculations are reported for carbon cluster s bonded with the oxygen and sulfur atoms OCnS (n = 2-6). The structur es, harmonic frequencies and dipole moments are computed by BLYP theor y with the 6-311G basis set. Good agreement is obtained between the c omputed and experimentally observed properties. The ground states of t hese molecules are shown to be linear. Two cyclic structures are also predicted. (C) 1998 Published by Elsevier Science B.V.