Picture of two heads

Open Access research that challenges the mind...

The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including those from the School of Psychological Sciences & Health - but also papers by researchers based within the Faculties of Science, Engineering, Humanities & Social Sciences, and from the Strathclyde Business School.

Discover more...

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

Full text not available in this repository. (Request a copy from the Strathclyde author)

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.