AB-INITIO GEOMETRY OPTIMIZATION OF THE CL-S(H)OH-CL UNEVEN SULFURANE WITH THE INCLUSION OF ELECTRON CORRELATION

The unevenness of the S-Cl bonds in the Cl-S(H)OH-Cl molecule was stud ied using a series of basis sets, at the Hartree-Fock and post Hartree -Fock levels of theories. The results show that the unevenness exists at all computed molecular structures even at as high a level of theory as CCSD(T)/6-311G(d). The OH-Cl and the O-Cl through space interactio ns stabilise the asymmetric, uneven structure relative to symmetric C- s conformations.