Application of electronic structure and transition state theory: Reaction of hydrogen with silicon radicals

International Journal of Quantum Chemistry

Volumn 106, Issue 15, 2006, Pages 3149-3159

  Crosby, Lonnie D ^a   Kurtz, Henry A ^a  

^a University of Memphis   (United States)

Author keywords

Direct dynamics; Hydrogen reactions; MOSFET devices

Indexed keywords

DIRECT DYNAMICS; HYDROGEN REACTION; MOLECULAR HYDROGEN; POLARIZING FUNCTIONS;

ACTIVATION ENERGY; ELECTRONIC STRUCTURE; HYDROGEN; MOSFET DEVICES; REACTION KINETICS; THERMODYNAMICS;

MOLECULAR DYNAMICS;

EID: 33750908724     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21154     Document Type: Conference Paper

References (45)

1. Li, Z.; Fonash, S. J.; Poindexter, E. H.; Harmatz, M.; Rong, F.; Buchwald, W. R. J Non-Cryst Solids 1990, 126, 173.
2. Radzig, V. A.; Bagratashvili, V. N.; Tsypina, S. I.; Chernov, P. V.; Rybaltovskii, A. O. J Phys Chem 1995, 99, 6640.
3. Kurtz, H. A.; Karna, S. P. J Phys Chem A 2000, 104, 4780.
4. Vitiello, M.; Lopez, N.; Illas, F.; Pacchioni, G. J Phys Chem A 2000, 104, 4674.
5. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In The Theory of Chemical Reaction Dynamics; Baer M., Ed.; CRC Press: Boca Raton, FL, 1985; Vol 4, p 65.
6. (a) Truhlar, D.G.; Kuppermann, A. J Chem Phys 1970, 93, 1840;
7. (b) Garret, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J Phys Chem 1980, 84, 1730;
8. (c) Garret, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J Phys Chem 1983, 87, 4554E.
9. (a) Lu, D.-H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comp Phys Commun 1992, 71, 235;
10. (b) Liu, Y. -P.; Lynch, G. C.; Truong, T. N.; Lu, Dahong; Truhlar, D. G. J Am Chem Soc 1993, 115, 2408.
11. Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Fernandez Ramos, A.; Ellingson, B. A.; Lynch, B. J.; Melissas, V. S.; Vill, J.; Rossi, I.; Coitiño, E. L.; Pu, J.; Albu, T. V.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE; version 9.3.1; University of Minnesota: Minneapolis, MN, 2005.
12. (a) Aprà, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers; Version 4.6; Pacific Northwest National Laboratory, Richland, WA, 2004;
13. (b) Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput Phys Commun 2000, 128, 260.
14. Chuang, Y.-Y.; Truhlar, D. G. Department of Chemistry and Super Computer Institute; University of Minnesota: Minneapolis, MN; Kendall, R. A. Scalable Computing Laboratory; Ames Laboratory/Iowa State University: Ames, IA; Garrett, B. C.; Windus, T. L. Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory: Richland, WA. DIRDYVTST.
15. (a) Chuang, Y.-Y.; Truhlar, D. G. J Phys Chem A 1997, 101, 3808;
16. (b) Chuang, Y.-Y.; Truhlar, D. G. J Phys Chem A 1997, 101, 8741.
17. (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257;
18. (b) Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J Chem Phys 1982, 77, 3654;
19. (c) Rassolov, V.; Pople, J. A.; Ratner, M.; Windus, T. L. J Chem Phys 1998, 109, 1223;
20. (d) Hariharan, P. C.; Pople, J. A. Theor Chim Acta 1973, 28, 213;
21. (e) Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J Comp Chem 1983, 4, 294.
22. (a) Becke, A. D. J Chem Phys 1993, 98, 5648;
23. (b) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J Phys Chem 1994, 98, 11623.
24. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J Phys Chem A 2000, 104, 4811.
25. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances; 4th ed.; Hemisphere: New York, 1989.
26. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
27. (a) Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007;
28. (b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6769;
29. (c) Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358;
30. (d) Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975;
31. (e) Koput; Peterson, K. A. J Phys Chem A 2002, 106, 9595.
32. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure; Vol IV; Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
33. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics; 83rd ed.; CRC Press: Boca Raton, FL, 2002.
34. Arthur, N. L.; Miles, L. A. J Chem Soc Faraday Trans 1997, 93, 4259.
35. Arthur, N. L.; Potzinger, P.; Reimann, B.; Steenbergen, H. P. J Chem Soc Faraday Trans 1989, 85, 1447.
36. Goumri, A.; Yuan, W.-J.; Ding, L.; Shi, Y.; Marshall, P. Chem Phys 1993, 177, 233.
37. Arthur, N. L.; Miles, L. A. Chem Phys Lett 1998, 292, 192.
38. Arthur, N. L.; Bell, T. N. Rev Chem Interm 1978, 2, 37.
39. Loh, S. K.; Jasinski, J. M. J Chem Phys 1991, 95, 4914.
40. Johnson, N. M.; Walker, J.; Stevens, K. S. J Appl Phys 1991, 69, 2631.
41. Koshi, M.; Tamura, F.; Matsui, H. Chem Phys Lett 1990, 173, 235.
42. Woersdorfer, K.; Reimann, B.; Potzinger, P. Z Naturforschung A 1983, 38, 896.
43. Mihelcic, D.; Schubert, V.; Schindler, R. N.; Potzinger, P. J Phys Chem 1977, 81, 1543.
44. Austin, E. R.; Lampe, F. W. J Phys Chem 1977, 81, 1134.
45. Cowfer, J. A.; Lynch, K. P.; Michael, J. V. J Phys Chem 1975, 79, 1139.