Document Type

Article

Publication Date

2007

Journal or Book Title

Journal of Physical Chemistry A

Volume

111

Issue

8

First Page

1462

Last Page

1474

DOI

10.1021/jp065453q

Abstract

Structures and energies of the gas-phase species produced during and after the various unimolecular decomposition reactions of methyltrichlorosilane (MTS) with the presence of H2 carrier gas were determined using second-order perturbation theory (MP2). Single point energies were obtained using singles + doubles coupled cluster theory, augmented by perturbative triples, CCSD(T). Partition functions were obtained using the harmonic oscillator-rigid rotor approximation. A 114-reaction mechanism is proposed to account for the gas-phase chemistry of MTS decompositions. Reaction enthalpies, entropies, and Gibbs free energies for these reactions were obtained at 11 temperatures ranging from 0 to 2000 K including room temperature and typical chemical vapor deposition (CVD) temperatures. Calculated and experimental thermodynamic properties such as heat capacities and entropies of various species and reaction enthalpies are compared, and theory is found to provide good agreement with experiment.

Comments

This article is from Journal of Physical Chemistry A 111 (2007): 1462-1474, doi: 10.1021/jp065453q. Posted with permission.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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