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 siliconcontaining molecules in the series SiXnYm. 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.

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

GRASSI, Antonio;LOMBARDO, Giuseppe Marcello;FORTE, GIUSEPPE;ANGILELLA, Giuseppe Gioacchino Neil;
2006

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 siliconcontaining molecules in the series SiXnYm. 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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/26357
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