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

Q.F. Zeng, L.T. Zhang, Y.D. Xu, L.F. Cheng, X.T. Yan

Research output: Contribution to journalArticle

32 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1385-1390
Number of pages5
JournalJournal of Physical and Chemical Reference Data
Volume35
Issue number3
DOIs
Publication statusPublished - 2006

Keywords

  • organic compounds
  • dissociation
  • reaction kinetics theory
  • perturbation theory
  • density functional theory
  • heat of formation

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