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Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen SystemsAs part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.
Document ID
20020054427
Document Type
Conference Paper
Authors
Dateo, Christopher E. (Eloret Corp. Moffett Field, CA United States)
Walch, Stephen P. (Eloret Corp. Moffett Field, CA United States)
Date Acquired
August 20, 2013
Publication Date
January 1, 2002
Subject Category
Inorganic, Organic and Physical Chemistry
Meeting Information
194th Meeting of the Electrochemical Society, Inc.(Boston, MA)
Funding Number(s)
CONTRACT_GRANT: NAS2-14031
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.