Abstract
The development of accurate first-principles quantum chemical methods has made dramatic progress in the last two decades. The electronic structure theory of molecules has now reached a stage when calculations with chemically meaningful accuracy are feasible for a wide variety of systems [1–3]. Methods such as Hartree-Fock theory, coupled cluster theory, and gradientcorrected density functional techniques are widely used by a large number of research groups. Commercial software packages 4 have made the general availability of such methods to be almost universal. While traditional applications of quantum chemical methods were mostly for the study of molecules, such techniques are now finding increasing applications for the study of materials and surfaces. In this chapter, the applications of state-of-the-art quantum chemical methods to the study of chemical reactions on silicon surfaces are discussed.
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Raghavachari, K. (2001). First-Principles Quantum Chemical Investigations of Silicon Oxidation. In: Chabal, Y.J. (eds) Fundamental Aspects of Silicon Oxidation. Springer Series in Materials Science, vol 46. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56711-7_7
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DOI: https://doi.org/10.1007/978-3-642-56711-7_7
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