Bond-order correlation energies for small Si-containing molecules compared with ab initio results from low-order Møller–Plesset perturbation theory

Abstract

The present study of small molecules containing silicon was motivated by (a) the considerable interest currently being shown in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate surfaces as substrates for the adsorption of, for instance, amino acids and proteins. Therefore, we have studied by (i) a semi-empirical approach and (ii) an ab initio procedure employing low-order Møller–Plesset perturbation theory, the molecular correlation energies of some neutral closed and open shell silicon-containing molecules in the series SiX _n Y _m . Procedure (i) is shown to have particular merit for the correlation of the ionic members studied in the above series, while the ab initio procedures employed come into their own for neutral species.

Keywords:

• Si-containing molecules
• Bond-order correlation energies
• Møller–Plesset perturbation theory