Abstract
Results from theoretical studies of dimethyl diselenide (H3C–Se–Se–CH3) by semiempirical and ab initio molecular orbital (MO) methods are reported. The CNDO/2 method was employed for the semiempirical studies, and the restricted Hartree–Fock (RHF) method, in which an augmented STO‐3G basis set was used, for the ab initio studies. Total energy E was calculated as a function of a chosen internal coordinate (bond length, bond angle or torsion angle) by the CNDO/2 method while all other internal coordinates were held at fixed values. In addition, a geometric optimization in which selected internal coordinates were permitted to vary simultaneously was performed. The heights of the cis and trans torsional (rotational) barriers were calculated by the CNDO/2 method and found to be greatly exaggerated. More realistic values were calculated by the RHF method, in which an augmented STO‐3G basis set was used. The heights calculated by both MO methods were compared to the corresponding ones calculated by similar metho...
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