A CCSD(T) and ccCA study of mixed silicon hydrides and halides: Structures and thermochemistry

Chemical Physics

Volumn 359, Issue 1-3, 2009, Pages 1-13

  Prascher, Brian P ^a   Lucente Schultz, Rebecca M ^a   Wilson, Angela K ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

ccCA; Composite approach; Silicon halide; Silicon hydride; Thermochemistry

Indexed keywords

EID: 65449149142     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.02.009     Document Type: Article

References (69)

1. A. Rohatgi, Fundamental Research and Development for Improved Crystalline Silicon Solar Cells, National Renewable Energy Laboratory, U.S. Department of Energy, 2007.
2. Pelletier J. J. Phys. D Appl. Phys. 20 (1987) 858
3. Park S.C., Stansfield R.A., and Clary D.C. J. Phys. D Appl. Phys. 20 (1987) 880
4. Jasinski J.M., Meyerson B.S., and Scott B.A. Ann. Rev. Phys. Chem. 38 (1987) 109
5. Allen W.D., and Schaefer H.F. Chem. Phys. 108 (1986) 243
6. Walsh R. J. Chem. Soc., Faraday Trans. 79 (1983) 2233
7. Ignacio E.W., and Schlegel H.B. J. Chem. Phys. 92 (1990) 5404
8. Ignacio E.W., and Schlegel H.B. J. Phys. Chem. 96 (1992) 5830
9. Ho P., Coltrin M.E., Binkley J.S., and Melius C.F. J. Phys. Chem. 89 (1985) 4647
10. Ho P., and Melius C.F. J. Phys. Chem. 94 (1990) 5120
11. Curtiss L.A., and Pople J.A. Chem. Phys. Lett. 144 (1988) 38
12. Gutsev G.L. J. Phys. Chem. 98 (1994) 1570
13. Bauschlicher C.W., and Partridge H. Chem. Phys. Lett. 276 (1997) 47
14. Ricca A., and Bauschlicher C.W. J. Phys. Chem. A 102 (1998) 876
15. Grev R.S., and Schaefer H.F. J. Chem. Phys. 97 (1992) 8389
16. Feller D., and Dixon D.A. J. Phys. Chem. A 103 (1999) 6413
17. Martin J.M.L., Baldridge K.K., and Lee T.J. Mol. Phys. 97 (1999) 945
18. Begue D., Carbonniere P., Barone V., and Pouchan C. Chem. Phys. Lett. 415 (2005) 25
19. Dunning T.H., Peterson K.A., and Wilson A.K. J. Chem. Phys. 114 (2001) 9244
20. Bauschlicher C.W., and Partridge H. Chem. Phys. Lett. 240 (1995) 533
21. Martin J.M.L. J. Chem. Phys. 108 (1998) 2791
22. Martin J.M.L., and Uzan O. Chem. Phys. Lett. 282 (1998) 16
23. Woon D.E., and Dunning T.H. J. Chem. Phys. 98 (1992) 1358
24. Wang N.X., and Wilson A.K. J. Phys. Chem. A 109 (2005) 7189
25. Wilson A.K., and Dunning T.H. J. Chem. Phys. 119 (2003) 11712
26. Wilson A.K., and Dunning T.H. J. Phys. Chem. A 108 (2004) 3129
27. Wang N.X., and Wilson A.K. J. Phys. Chem. A 107 (2003) 6720
28. DeYonker N.J., Cundari T.R., and Wilson A.K. J. Chem. Phys. 124 (2006) 114104
29. DeYonker N.J., Grimes T., Yockel S.M., Dinescu A., Mintz B.J., Cundari T.R., and Wilson A.K. J. Chem. Phys. 125 (2006) 104111
30. DeYonker N.J., Ho D.S., Wilson A.K., and Cundari T.R. J. Phys. Chem. A 111 (2007) 10776
31. Ho D.S., DeYonker N.J., Wilson A.K., and Cundari T.R. J. Phys. Chem. A 110 (2007) 9767
32. Dunning T.H. J. Chem. Phys. 90 (1988) 1007
33. Feller D. J. Chem. Phys. 96 (1992) 6104
34. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
35. Bartlett R.J. J. Phys. Chem. 93 (1989) 1697
36. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
37. R.D. Amos et al., MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2006.1.
38. Chase M.W. J. Phys. Chem. Ref. Data 9 (1998) 1
39. In: Cox J.D., Wagman D.D., and Medvedev V.A. (Eds). CODATA Key Values for Thermodynamics (1989), Hemisphere Publishing Corp., New York, NY
40. Karton A., and Martin J.M.L. J. Phys. Chem. A 111 (2007) 5936
41. In: Huber K.P., and Hertzberg G. (Eds). Constants of Diatomic Molecules (2005), National Institute of Standards and Technology, Gaithersburg, MD
42. Betrencourt M., Boudjaadar D., Chollet P., Guelachvili G., and Morillon-Chapey M. J. Chem. Phys. 84 (1986) 4121
43. Mélen F., Dubois I., and Bredohl H. J. Mol. Spectrosc. 139 (1990) 361
44. Tanaka T., Tamura M., and Tanaka K. J. Molecular Struct. 413-414 (1997) 153
45. Adrian F.J., Cochran E.L., and Bowers V.A. Adv. Chem. Ser. 36 (1962) 50
46. Merritt M.V., and Fessensen R.W. J. Chem. Phys. 56 (1972) 2353
47. Yamada C., and Hirota E. Phys. Rev. Lett. 56 (1986) 923
48. Tanimoto M., and Saito S. J. Chem. Phys. 111 (1999) 9242
49. Brookman C.A., Cradock S., Rankin D.W.H., Robertson N., and Vefghi P. J. Mol. Struct. 216 (1990) 191
50. Ochterski J.W., Petersson G.A., and Wiberg K.B. J. Am. Chem. Soc. 117 (1995) 11299
51. Karton A., Rabinovich E., Martin J.M.L., and Ruscic B. J. Chem. Phys. 125 (2006) 144108
52. Ochterski J.W. Thermochemistry in Gaussian (2000), Gaussian, Inc.
53. McQuarrie D.A., and Simon J.D. Molecular Thermodynamics (1999), University Science Books
54. Peterson K.A., and Dunning Jr. T.H. J. Chem. Phys. 117 (2002) 10548
55. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 103 (1995) 4572
56. De Jong W.A., Harrison R.J., and Dixon D.A. J. Chem. Phys. 114 (2001) 48
57. Hildenbrand D.L., Lau K.H., and Sanjurjo A. J. Phys. Chem. 107 (2003) 5448
58. Mélen F., Dubois I., and Bredohl H. J. Molecular Spect. 139 (1990) 361
59. Kalemos A., Dunning T.H., and Mavridis A. Mol. Phys. 102 (2004) 2597
60. Fujitake M., and Hirota E. Spectrochim. Acta A 50A (1994) 1345
61. Hostutler D.A., Clouthier D.J., and Judge R.H. J. Chem. Phys. 114 (2001) 10728
62. Hostutler D.A., Ndiege N., Clouthier D.J., and Pauls S.W. J. Chem. Phys. 115 (2001) 5485
63. Milligan D.E., Jacox M.E., and Guillory W.A. J. Chem. Phys. 49 (1968) 5330
64. Breidung J., Demaison J., Margulès L., and Thiel W. Chem. Phys. Lett. 313 (1999) 713
65. Hoy A.R., Bertram M., and Mills I.M. J. Mol. Spectrosc. 46 (1973) 429
66. Donald K.J., Böhm M.C., and Lindner H.J. J. Mol. Struct. (Theochem) 713 (2005) 215
67. Fisher E.R., Kickel B.L., and Armentrout P.B. J. Phys. Chem. 97 (1993) 10204
68. Berkowitz J., Greene J.P., Cho H., and Ruscic B. J. Chem. Phys. 86 (1987) 1235
69. Irikura K.K., Johnson III R.D., and Hudgens J.W. J. Phys. Chem. 96 (1992) 4306