AN AB-INITIO STUDY ON THE EQUILIBRIUM STRUCTURE AND TORSIONAL POTENTIAL-ENERGY FUNCTION OF DISULFANE

The molecular parameters of disulfane, H2S2, have been determined in l arge-scale ab initio calculations using the coupled-cluster method, CC SD(T), and the basis sets of double- to quadruple-zeta quality. With t he largest basis set employed, cc-pVQZ, the equilibrium parameters are determined to be r(SS) = 2.0670 Angstrom, r(SH) = 1.3430 Angstrom, an gle(SSH) = 97.98 degrees, angle(HSSH) = 90.66 degrees, V-trans = 1958 cm(-1), and V-cis = 2714 cm(-1).