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Author(s):   Adamovic, I.; Gordon, M.S.
Title:   Potential energy surfaces for the reactions Si + O2
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   8395 - 8399
Year:   2004
Reference type:   Journal article
Squib:   2004ADA/GOR8395-8399

Reaction:   O2(X3Sigma_g-) + Si(3P) → SiO2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The lowest energy potential energy surface (PES) for each multiplicity is investigated within Cs symmetry. The entire potential energy surfaces were described using the multi-configuration self-consistent field (MCSCF) level of theory, augmented by multireference second order perturbation theory (MRMP2). Singles and doubles coupled cluster theory with perturbative triples, CCSD(T), energy calculations were also done at the MCSCF geometries.

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