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

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

2004-12-11

arxiv.org/abs/physics/0412066v1

Mol. Phys. 104 (2006) 1447

Physics

Chemical Physics

Mol. Phys., to be published

Scientific paper

10.1080/00268970500509899

The present study of small molecules containing silicon has been motivated by (a) the considerable interest being shown currently in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate surfaces as substrates in 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 Moller-Plesset perturbation theory, the molecular correlation energies of some neutral closed and open shell silicon-containing 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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