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Theoretical Prediction of Gas-Phase Nucleation Kinetics of SiO

  • Michael R. Zachariah (a1) and Wing Tsang (a1)

Abstract

This paper describes the application of ab-initio molecular orbital (MO) theories in conjunction with reaction rate theory to obtain thermochemistry and energetics of nucleation processes. The specific example used for the illustration of this approach is the nucleation of SiO. MO computations on the equilibrium structures have shown the polymers up to the tetramer to be planar rings and exothermic to addition of the monomer. Transition state analysis has shown that subsequent addition of the monomer (SiO) most likely proceeds without an energy barrier. Reaction rate theory analysis of the polymerization shows the rate coefficients to be very pressure dependent, with the dimer formation process rate limiting. Oxidation of clusters however showed a substantial barrier which should result in oxygen deficient clusters.

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Theoretical Prediction of Gas-Phase Nucleation Kinetics of SiO

  • Michael R. Zachariah (a1) and Wing Tsang (a1)

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