Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Cao, Jianwei ^a,b   Zhang, Zhijun ^a,b   Zhang, Chunfang ^a,b   Bian, Wensheng ^a   Guo, Yin ^c  

^a INSTITUTE OF CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; ABSTRACTION REACTIONS; EXPERIMENTAL DATA; ISOTOPIC SPECIES; KINETIC ISOTOPE EFFECTS; KINETIC STUDY; TEMPERATURE RANGE; THERMAL RATE CONSTANT; VARIATIONAL TRANSITION STATE THEORY;

ABSTRACTING; ELECTRONIC STATES; ISOTOPES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

SURFACE REACTIONS;

HYDROGEN; SILICON;

ARTICLE; CHEMISTRY; KINETICS; QUANTUM THEORY; SURFACE PROPERTY; TEMPERATURE;

HYDROGEN; KINETICS; QUANTUM THEORY; SILICON; SURFACE PROPERTIES; TEMPERATURE;

EID: 78751537388     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3521477     Document Type: Article

References (57)

1. H. Niki and G. J. Mains, J. Phys. Chem. 68, 304 (1964).
2. J. R. Doyle, D. A. Doughty, and A. Gallagher, J. Appl. Phys. 69, 4169 (1991).
3. M. J. Kushner, J. Appl. Phys. 63, 2532 (1988).
4. A. Talbot, J. Arcamone, C. Fellous, F. Deleglise, and D. Dutartre, Mater. Sci. Semicond. Process. 8, 21 (2005).
5. N. L. Arthur, P. Porzinger, B. Reimann, and H. P. Steenbergen, J. Chem. Soc., Faraday Trans. 2 85, 1447 (1989).
6. N. L. Arthur and L. A. Miles, J. Chem. Soc., Faraday Trans. 93, 4259 (1997).
7. A. Goumri,W.-J. Yuan, L. Ding, Y. Shi, and P. Marshall, Chem. Phys. 177, 233 (1993).
8. N. L. Arthur and L. A. Miles, Chem. Phys. Lett. 282, 192 (1998).
9. M. Koshi, F. Tamura, and H. Matsui, Chem. Phys. Lett. 173, 235 (1990).
10. N. M. Johnson, J. Walker, and K. S. Stevens, J. Appl. Phys. 69, 2631 (1991).
11. S. K. Loh and J. M. Jasinski, J. Chem. Phys. 95, 4914 (1991).
12. J. A. Cowfer, K. P. Lynch, and J. V. Michael, J. Phys. Chem. 79, 1139 (1975).
13. D. Mihelcic, V. Schubert, R. N. Schindler, and P. Potzinger, J. Phys. Chem. 81, 1543 (1977).
14. E. R. Austin and F. W. Lampe, J. Phys. Chem. 81, 1134 (1977).
15. K. Worsdorfer, B. Reimann, and P. Potzinger, Z. Naturforsch. A 38, 896 (1983).
16. M. S. Gordon, D. R. Gano, and J. A. Boatz, J. Am. Chem. Soc. 105, 5771 (1983).
17. A. Tachibana, Y. Kurosaki, K. Yamaguchi, and T. Yamabe, J. Phys. Chem. 95, 6849 (1991).
18. K. D. Dobbs and D. A. Dixon, J. Phys. Chem. 98, 5290 (1994).
19. X. Yu, S. M. Li, Z. S. Li, and C. C. Sun, J. Phys. Chem. A 104, 9207 (2000).
20. J. Espinosa-García, J. Sanson, and J. C. Corchado, J. Chem. Phys. 109, 466 (1998).
21. W. Wang, S. Feng, and Y. Zhao, J. Chem. Phys. 126, 114307 (2007).
22. M.Wang, X. Sun,W. Bian, and Z. Cai, J. Chem. Phys. 124, 234311 (2006).
23. M. Wang, X. Sun, and W. Bian, J. Chem. Phys. 129, 084309 (2008).
24. J. Cao, Z. Zhang, C. Zhang, K. Liu, M. Wang, and W. Bian, Proc. Natl. Acad. Sci. U.S.A. 106, 13180 (2009).
25. W. H. Miller, Y. Zhao, M. Ceotto, and S. Yang, J. Chem. Phys. 119, 1329 (2003).
26. M. A. Collins, Theor. Chem. Acc. 108, 313 (2002).
27. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
28. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
29. Y. Guo, I. Tokmakov, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 127, 214106 (2007).
30. K. A. Nguyen, I. Rossi, and D. G. Truhlar, J. Chem. Phys. 103, 5522 (1995).
31. B. Fu, X. Xu, and D. H. Zhang, J. Chem. Phys. 129, 011103 (2008).
32. Y. Guo, Chem. Phys. Lett. 466, 100 (2008).
33. A. J. C. Varandas, Chem. Phys. Lett. 443, 398 (2007).
34. See supplementary material at http://dx.doi.org/10.1063/1.3521477 for further information about the construction of the PES.
35. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in The Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, FL, 1985), vol. 4.
36. A. Fernandez-Ramos, B. A. Ellingson, B. C. Garrett, and D. G. Truhlar, Rev. Comput. Chem. 23, 125 (2007).
37. Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 7806 (1993).
38. J. C. Corchado, Y.-Y. Chuang, P. L. Fast, J. Villà,W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, V. S. Melissas, B. J. Lynch, I. Rossi, E. L. Coitiño, A. Fernandez-Ramos, J. Pu, T. V. Albu, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, POLYRATE, Version 9.3, University of Minnesota, Minneapolis, 2002.
39. S. C. Tucker and D. G. Truhlar, J. Am. Chem. Soc. 112, 3338 (1990).
40. D.-h. Lu, D. Maurice, and D. G. Truhlar, J. Am. Chem. Soc. 112, 6206 (1990).
41. A. Fernández-Ramos and A. J. C. Varandas, J. Phys. Chem. A 106, 4077 (2002).
42. M. Wang and W. Bian, Chem. Phys. Lett. 391, 354 (2004).
43. M. Page and J. W. McIver, J. Chem. Phys. 88, 922 (1988).
44. Y.-Y. Chuang and D. G. Truhlar, J. Phys. Chem. A 102, 242 (1998).
45. B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 84, 805 (1980).
46. Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 2408 (1993).
47. JANAF Thermochemical Tables 3rd ed., edited by M. W. Chase, Jr., C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverud (National Bureau of Standards, Washington, D.C., (1985), Vol 14.
48. D. R. Lide, CRC Handbook of Chemistry and Physics, 79th ed. (CRC, New York, 1998).
49. C. Yamada and E. Hirota, Phys. Rev. Lett. 56, 923 (1986).
50. (a) Y. Sumiyoshi, K. Tanaka, and T. Tanaka, Appl. Surf. Sci. 79/80, 471 (1994);
51. (b) M. E. Jacox, J. Phys. Chem. Ref. Data Monograph 3, 126 (1994);
52. (c) N. Legay-Sommaire and F. Legay, J. Phys. Chem. A 102, 8759 (1998);
53. (d) L. Andrews and X. Wang, J. Phys. Chem. A ibid. 106, 7696 (2002).
54. Y.-Y. Chuang, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 103, 1140 (1999).
55. A. J. C. Varandas, P. J. S. B. Caridade, J. Z. H. Zhang, Q. Cui, and K. L. Han, J. Chem. Phys. 125, 064312 (2006).
56. (a) B. C. Garrett, D. G. Truhlar, A. W. Magnuson J. Chem. Phys. 76, 2321 (1982);
57. (b) S. C. Tucker, D. G. Truhlar, B. C. Garrett, and A. D. Isaacson, J. Chem. Phys. ibid. 82, 4102 (1985).