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Thermochemical Data for CVD Modeling from Ab initio Calculations

Published online by Cambridge University Press:  15 February 2011

Pauline Ho and
Carl F. Melius
Pauline Ho
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185-0601
Carl F. Melius
Affiliation:
Sandia National Laboratories, Livermore, CA 94551-0969
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Abstract

Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-NH- F systems is presented, along with preliminary values for some Si-O-C-H species.

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References

1. Melius, C.F., ”Thermochemistry of Hydrocarbon Intermediates in Combustion: Application of the BAC-MP4 Method”, in Springer- Verlag DFVLR Lecture Notes, (Springer Verlag, 1990).Google Scholar
2. Ho, P., Coltrin, M.E., Binkley, J.S. and Melius, C.F., J. Phys. Chem. 89, 4647 (1985).Google Scholar
3. Ho, P., Coltrin, M.E., Binkley, J.S. and Melius, C.F., J. Phys. Chem. 90, 3399 (1986).Google Scholar
4. Ho, P. and Melius, C.F., J. Phys. Chem. 94, 5120 (1990).CrossRefGoogle Scholar
5. Melius, C.F. and Ho, P., J. Phys. Chem. 95, 1410 (1991).Google Scholar
6. Allendorf, M.D. and Melius, C.F., J. Phys. Chem. 96, 428 (1992).CrossRefGoogle Scholar
7. Allendorf, M.D. and Melius, C.F., J. Phys. Chem. 97, 720 (1993).Google Scholar
8. See, for example, Frisch, M.J., Binkley, J.S., Schlegel, H.B., Raghavachari, K., Melius, C.F., Martin, R.L., Stewart, J.J.P., Bobrowicz, F.W., Rohlfing, C.M., Kahn, L.R., DeFrees, D.J., Seeger, R., Whiteside, R.A., Fox, D.J., Fluder, E.M., Topiol, S., Pople, J.A., Gaussian 86, (Carnegie-Mellon Quantum Chemistry Publishing Unit, Carnegie-Mellon University, Pittsburgh, PA 15213, 1986).Google Scholar
9. Roothan, C.C., J. Rev. Mod. Phys. 23, 69 (1951).Google Scholar
10. Pople, J.A., Nesbet, R.K., J. Chem. Phys. 22, 571 (1954).Google Scholar
11. Hariharan, P.C., Pople, J.A., Theor. Chim. Acta 28, 213 (1973).Google Scholar
12. Francl, M.M., Pietro, W.J., Hehre, W.J., Binkley, J.S., Pople, J.A., J. Chem. Phys. 77, 3654 (1982).Google Scholar
13. Pople, J.A., Schlegel, H.B., Krishnan, R., DeFrees, D.J., Binkley, J.S., Frisch, M.J., Whiteside, R.A., Int. J. Quant. Chem. S15 269 (1981).Google Scholar
14. Pople, J.A., Binkley, J.S., Seeger, R., Int. J. Quantum Chem. S10, 1 (1976).Google Scholar
15. Krishnan, R., Pople, J.A., Int. J. Quantum Chem. 14, 91 (1978).Google Scholar
16. Krishnan, R., Frisch, M.J., Pople, J.A., J. Chem. Phys. 72, 4244 (1980).CrossRefGoogle Scholar
17. Zachariah, Michael R., private communication.Google Scholar
18. JANAF Thermochemical Tables, J. Phys. and Chem. Ref. Data 14, Supplement 1 (1985).Google Scholar
19. Walsh, R., J. Chem. Soc., Faraday Trans. I 79, 2233 (1983).Google Scholar
20. Pedley, J.B., Iseard, B.S., CATCH Tables (University of Sussex, 1972) available from NTIS, Number AD-773468.Google Scholar
21. Jolly, W.L., Bakke, A.A., J. Amer. Chem. Soc. 98, 6500 (1976).Google Scholar
22. See, for example, Baggott, J.E., Frey, H.M., King, K.D., Lightfoot, P.D., Walsh, R., Watts, I.M., J. Phys. Chem. 92, 4025 (1988) and references therein.Google Scholar
23. Walsh, R., in The Chemistry of Organic Silicon Compounds, edited by Patai, S. and Rappoport, Z. (John Wiley and Sons Ltd., 1989), p. 371.CrossRefGoogle Scholar
24. Lin, M.C., private communication; Chu, J.C.S., Breslin, J., Wang, N.S., and Lin, M.C., Mater. Lett. 12, 179 (1991).Google Scholar