Computational study of the reactions of SiH3X (X = H, Cl, Br, I) with HCN

Journal of Physical Chemistry A

Volumn 111, Issue 3, 2007, Pages 526-540

  Islam, Shahidul M ^a   Hollett, Joshua W ^a   Poirier, Raymond A ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS; DISSOCIATION; ENTHALPY; FREE ENERGY; POTENTIAL ENERGY; SILANES; THERMODYNAMIC PROPERTIES;

BINNING-CURTISS BASIS SET; HALOSILANES; INTRINSIC REACTION COORDINATE (IRC); REACTANTS;

REACTION KINETICS;

EID: 33846950089     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp066524o     Document Type: Article

References (48)

1. Gershevitz, O.; Sukenik, C. N.; Ghabboun, J.; Cahen, D. J. Am. Chem. Soc. 2003, 125, 4730.
2. Koinuma, H.; Manako, T.; Natsuaki, H.; Fujioka, H.; Fueki, K. J. Non-Cryst. Solids 1985, 77, 801.
3. Matsuda, A.; Yagii, K.; Kaga, T.; Tanaka, K. Jpn. J. Appl. Phys. 1984, 23, 576.
4. Sato, K.; Hirano, T.; Natsuaki, H.; Fueki, K.; Koinuma, H. Appl. Phys. Lett. 1984, 45, 1324.
5. Hu, S.; Wang, Y.; Wang, X.; Chu, T.; Liu, X. J. Phys. Chem. A 2003, 107, 9189.
6. Hu, S.; Wang, Y.; Wang, X.; Chu, T.; Liu, X. J. Phys. Chem. A 2004, 108, 1448.
7. McCarthy, M. C.; Gottlieb, C. A.; Thaddeus, P. Mol. Phys. 2003, 101, 697.
8. Stannowski, B.; Rath, J. K.; Schropp, R. E. J. Appl. Phys. 2003, 93, 2618.
9. Patil, S. B.; Kumbha, A.; Waghmare, P.; Rao, V. R.; Dusane, R. O. Thin Solid Films 2001, 395, 270.
10. Boehme, C.; Lucovsky, G. J. Vac. Sci. Technol. A 2001, 19, 2622.
11. Gleskova, H.; Wagner, S.; Gasparik, V.; Kovac, P. Appl. Surf. Sci. 2001, 175, 12.
12. Santana, G.; Morales-Acevedo, A. Sol. Energ. Mat. Sol. C 2000, 60, 135.
13. Ghosh, S.; Dutta, P. K.; Bose, D. N. Mater. Sci. Semicond. Proc. 1999, 2, 1.
14. Sahu, S.; Kavecky, S.; Szepvolgyi, J. J. Eur. Ceram. Soc. 1995, 15, 1071.
15. Du, Z. D.; Chen, J. H.; Bei, X. L.; Zhou, C. G. Organosilicon Chemistry; Advanced Education Press: Beijing, 1990; p 80.
16. Du, Z. D.; Chen, J. H.; Bei, X. L.; Zhou, C. G. Organosilicon Chemistry; Advanced Education Press: Beijing, 1990; p 101.
17. Burg, A. B. J. Am. Chem. Soc. 1954, 76, 2654.
18. Campbell-Ferguson, H. J.; Ebsworth, E. A. V. Chem. Ind. 1965, 301.
19. Aylett, B. J.; Sinclair, R. A. Chem. Ind. 1965, 301.
20. Aylett, B. J.; Emeleus, H. J.; Maddock, A. G. J. Inorg. Nucl. Chem. 1955, 1, 187.
21. Campbell-Ferguson, H. J.; Ebsworth, E. A. V. J. Chem. Soc. A 1966, 1508.
22. Feng, S.; Feng, D.; Li, M.; Zhao, Y.; Wang, P. G. J. Mol. Struct. 2002, 618, 51.
23. Su, M.; Schlegel, H. B. J. Phys. Chem. 1993, 97, 9981.
24. Gordon, M. S.; Schlegel, H. B.; Francisco, J. S. Reaction Energetics in Silicon Chemistry. Adv. Silicon Chem. 1993, 2, 137.
25. Pacheco-Sanchez, J. H. P.; Luna-Garcia, H.; Castillo, S. J. Chem. Phys. 2004, 121, 5777.
26. Guelin, M.; Muller, S.; Cernicharo, J.; Apponi, A. J.; McCarthy, M. C.; Gottlieb, C. A.; Thaddeus, P. Astron. Astrophys. 2000, 363, L9.
27. Sanz, E. M.; McCarthy, M. C.; Thaddeus, P. Astrophys. J. 2002, 577, 71.
28. Apponi, A. J.; McCarthy, M. C.; Gottlieb, C. A.; Thaddeus, P. Astrophys. J. 2000, 536, L55.
29. Maier, G.; Reisenauer, H. P.; Egenolf, H.; Glatthaar, J. Eur. J. Org. Chem. 1998, 1307.
30. Wang, Q.; Ding, Y.; Sun, C. J. Phys. Chem. A 2004, 108, 10602.
31. Curtiss, L. A.; Redfern, P.C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.
32. Baboul, A. G.; Curtiss, L. A, Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650.
33. GAUSSIAN03, Revision A. 9, Gaussian Inc.: Pittsburgh, PA, 2003.
34. Poirier, R. A. MUNgauss (Fortran 90 version), Chemistry Department, Memorial University of Newfoundland, St. John's, NL, A1B 3X7. With contributions from Bungay, S. D.; El-Sherbiny, A.; Gosse, T.; Hollett, J.; Keefe, D.; Kelly, A.; Pye, C. C.; Reid, D.; Shaw, M.; Wang, Y.; Xidos, J.
35. Almatarneh, M. H.; Flinn, C. G.; Poirier, R. A. Can. J. Chem. 2005, 83, 2082.
36. Curtiss, L. A.; Redfern, P. C.; Rassolov, V.; Kedziora, G. S.; Pople, J. A. J. Chem. Phys. 2001, 114, 9287.
37. http://chemistry.anl.gov/compmat/comptherm.htm.
38. Rassolov, V. A.; Ratner, M. A.; Pople, J. A.; Redfern, P. C.; Curtiss, L. A. J. Comput. Chem. 2001, 22, 976-984.
39. Binning, R. C., Jr.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206.
40. Andzelm, J.; Klobukowski, M.; Radzio-andzelm, E.; Sakai, Y.; Tatewaki, H. In Physical Sciences Data 16 Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Eisevier Science Publishers: Amsterdam, 1984; p 295.
41. Su, M.; Schlegel, H. B. J. Phys. Chem. 1993, 97, 8732.
42. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances; Hemisphere: New York, 1991; Vol. 2, Part I.
43. Chase, M. W. NIST-JANAF Thermochemical Tables, 4th ed., Monograph 9. J. Phys. Chem. Ref. Data 1998, 1-1951.
44. Hansel, A.; Scheiring, C.; Glantschnig, M.; Lindinger, W. J. Chem. Phys. 1998, 109, 1748.
45. Farber, M.; Srivastava, R. D. J. Chem. Therm. 1979, 11, 939.
46. CRC Handbook of Chemistry and Physics; CRC: Boca Raton, FL, 1977-1978; Vol. 58.
47. McBride, B. J.; Zehe, M. J.; Gordon, S. NASA Glenn Coefficients for Calculating Themodynamic Properties of Individual Species; Glenn Research Center: Cleveland, OH, 2002.
48. Moffat, H. F.; Jensen, K. F.; Carr, R. W. J. Phys. Chem. 1991, 95, 145.