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Evaluation of the thermodynamic data of CH3SiCI3 based on quantum chemistry calculations

Zeng, Q.F. and Zhang, L.T. and Xu, Y.D. and Cheng, L.F. and Yan, X.T. (2006) Evaluation of the thermodynamic data of CH3SiCI3 based on quantum chemistry calculations. Journal of Physical and Chemical Reference Data, 35 (3). pp. 1385-1390. ISSN 0047-2689

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Abstract

CH3SiCl3 (methyltrichlorosilane) (MTS) is one of the most important precursors for manufacturing both an oxidation resistant SiC coating and a functional SiC film by chemical vapor deposition (CVD). In order to analyze the decomposition products of MTS with a thermodynamic calculation, correct thermodynamic data must be obtained from the authoritative data sources. G3(MP2) has been applied to evaluate the thermodynamic data of MTS(gas). The calculated value of the Gibbs energy of formation, -fGm0(298.15 K)=-490.13 kJ.mol-1, compares with a value, -fGm0(298.15 K)=-468.02 kJ.mol-1 from the 4th edition of the NIST-JANAF Thermochemical Tables. Further analyses have been conducted: (1) by using G3, G3//B3LYP, and G3(MP2)//B3LYP theories; (2) by using variable scale factors for G3(MP2) theory; and (3) by investigating the accuracy of both experimental and calculated thermodynamic data. The calculated values can provide -fGm0 values for MTS above 1500 K. The final fitted equation for MTS(gas) is: -fGm0=7.5763×10-6T2+1.9649×10-1T-5.4817×102, where T is absolute temperature.

Item type: Article
ID code: 6886
Keywords: organic compounds, dissociation, reaction kinetics theory, perturbation theory, density functional theory, heat of formation, Chemistry, Engineering design, Physics and Astronomy(all), Chemistry(all), Physical and Theoretical Chemistry
Subjects: Science > Chemistry
Technology > Engineering (General). Civil engineering (General) > Engineering design
Department: Faculty of Engineering > Design, Manufacture and Engineering Management
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Depositing user: Strathprints Administrator
Date Deposited: 26 Aug 2008
Last modified: 04 Sep 2014 17:18
URI: http://strathprints.strath.ac.uk/id/eprint/6886

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