Application ofAb InitioMolecular Orbital and Reaction Rate Theories to Nucleation Kinetics
Open Access
- 1 January 1993
- journal article
- research article
- Published by Taylor & Francis in Aerosol Science and Technology
- Vol. 19 (4) , 499-513
- https://doi.org/10.1080/02786829308959655
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 structure 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.Keywords
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