Theoretical study of the thermochemistry of molecules in the Si-C-H system
Journal Article
·
· Journal of Physical Chemistry
- Sandia National Labs., Livermore, CA (United States)
Ab initio electronic structure calculations coupled with empirical corrections are used to obtain a self-consistent set of heats of formation for molecules in the series H{sub n}Si(CH{sub 3}){sub m} and H{sub n}SiCH{sub m} (n,m = 0-4). Heats of formation are also reported for silylethylenes and silylacetylenes in the series H{sub 2}C{double_bond}CHSiH{sub n} and HC{triple_bond}CSiH{sub n} (n = 0- 3), and for H(CH{sub 3})Si{double_bond}CH{sub 2}, (CH{sub 3}){sub 2}Si{double_bond}CH{sub 2}, and 1,2-dimethyldisilane. Gibbs free energies as a function of temperature and standard entropies are given for all molecules in the study. 64 refs., 4 figs., 7 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 563394
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 1 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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