Ab initio calculation of the ground (1A′) potential energy surface and theoretical rate constant for the Si+O2→SiO+O reaction

Journal of Chemical Physics

Volumn 119, Issue 8, 2003, Pages 4237-4250

  Dayou, F ^a   Spielfiedel, A ^a  

^a OBSERVATOIRE DE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULES; POTENTIAL ENERGY; RATE CONSTANTS; SILICA; TEMPERATURE;

MULTIREFERENCE CONFIGURATION INTERACTION METHOD; SILICON ATOM;

MOLECULAR DYNAMICS;

EID: 0041382325     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1594172     Document Type: Article

References (72)

1. S. D. Le Picard, A. Canosa, G. Pineau des Forêts, C. Rebrion-Rowe, and B. R. Rowe, A. & A. 372, 1064 (2001).
2. J. Martin-Pintado, R. Bachiller, and A. Fuente, A. & A. 254, 315 (1992).
3. G. Pineau des Forêts and D. R. Flower, I. A. U. Symposium 178, 113 (1997).
4. F. Gueth, S. Guilloteau and R. Bachiller, A. & A. 333, 287 (1998).
5. L. M. Ziurys, P. Friberg, and W. M. Irvine, Astrophys. J. 343, 201 (1989).
6. P. Schilke, C. M. Walmsley, G. Pineau des Forêts, and D. R. Flower, A. & A. 321, 293 (1997).
7. P. Schilke, G. Pineau des Forêts, C. M. Walmsley, and J. Martin-Pintado, A. & A. 372, 291 (2001).
8. W. D. Langer and A. E. Glassgold, Astrophys. J. 352, 123 (1990).
9. J. S. Greaves, M. Ohishi, and L.-Å. Nyman, A. & A. 307, 898 (1996).
10. B. E. Turner, Astrophys. J. 495, 804 (1998).
11. E. Herbst, T. J. Millar, S. Wlodek, and D. K. Bohme, A. & A. 222, 205 (1989).
12. D. Husain and P. E. Norris, J. Chem. Soc., Faraday Trans. 74, 93 (1978).
13. P. M. Swearengen, S. J. Davis, and T. M. Niemczyk, Chem. Phys. Lett. 55, 274 (1978).
14. I. W. M. Smith, I. A. U. Symposium 178, 253 (1997).
15. M. Kaufman, J. Muenter, and W. Klemperer, J. Chem. Phys. 47, 3365 (1967).
16. J. Pacansky and K. Hermann, J. Chem. Phys. 69, 963 (1978).
17. L. Andrews and M. McCluskey, J. Mol. Spectrosc. 154, 223 (1992).
18. L. Brewer and G. M. Rosenblatt, Chem. Rev. 61, 257 (1961).
19. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988)
20. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
21. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974)
22. E. R. Davidson and D. W. Silver, Chem. Phys. Lett. 52, 403 (1977).
23. A. Aguado and M. Paniagua, J. Chem. Phys. 96, 1265 (1992).
24. S. D. Le Picard, A. Canosa, D. Reignier, and T. Stoecklin, Phys. Chem. Chem. Phys. 4, 3659 (2002).
25. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980)
26. P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981).
27. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
28. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
29. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985)
30. H.-J. Werner, and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
31. K. Stark and H.-J. Werner, J. Chem. Phys. 104, 6515 (1996).
32. MOLPRO is package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions by J. Almlöf, R. Amos, S. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, and A. Stone.
33. J. N. Murrell and S. Carter, J. Phys. Chem. 88, 4887 (1994)
34. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, New York, 1984)
35. G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).
36. A. Aguado, C. Tablero, and M. Paniagua, Comput. Phys. Commun. 108, 259 (1998).
37. D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 68, 2466 (1978).
38. A. J. C. Varandas, A. I. Voronin, and P. J. S. B. Caridade, J. Chem. Phys. 108, 7623 (1998).
39. A. Aguado, C. Suárez, and M. Paniagua, J. Chem. Phys. 98, 308 (1993).
40. A. Aguado, O. Roncero, C. Tablero, C. Sanz, and M. Paniagua, J. Chem. Phys. 112, 1240 (2000).
41. B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001).
42. T.-S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 105, 10472 (1996).
43. J. N. Murrell, S. Carter, I. M. Mills, and M. F. Guest, Mol. Phys. 42, 605 (1981).
44. R. Schinke and W. A. Lester, Jr., J. Chem. Phys. 72, 3754 (1980).
45. S. Skokov, K. A. Peterson, and J. M. Bowman, J. Chem. Phys. 109, 2662 (1998).
46. R. Schinke, J. Chem. Phys. 80, 5510 (1984).
47. F. T. Smith, Phys. Rev. 179, 111 (1969).
48. H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5802 (1981).
49. E. F. van Dishoeck, M. C. van Hemert, A. C. Allison, and A. Dalgarno, J. Chem. Phys. 81, 5709 (1984).
50. C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Circ. 467 (U.S. GPO, Washington, DC, 1949).
51. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
52. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
53. P. Halvick and J. C. Rayez, Chem. Phys. 131, 375 (1989).
54. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory: A Guide for the Experimentalists, edited by R. B. Bernstein (Plenum, New York, 1979), Chap. 16.
55. W. R. Gentry and C. F. Giese, J. Chem. Phys. 67, 2355 (1977).
56. M. M. Graff and A. F. Wagner, J. Chem. Phys. 92, 2423 (1990)
57. M. M. Graff and A. F. Wagner, Chem. Phys. Lett. 174, 287 (1990).
58. D. Reignier, T. Stoecklin, S. D. Le Picard, A. Canosa, and B. R. Rowe, J. Chem. Soc., Faraday Trans. 94, 1681 (1998)
59. D. Reignier and T. Stoecklin, Chem. Phys. Lett. 303, 576 (1999)
60. W. D. Geppert, D. Reignier, T. Stoecklin, C. Naulin, M. Costes, D. Chastaing, S. D. Le Picard, I. R. Sims, and I. W. M. Smith, Phys. Chem. Chem. Phys. 2, 2873 (2000).
61. M. H. Alexander, H.-J. Werner, and D. E. Manolopoulos, J. Chem. Phys. 109, 5710 (1998)
62. M. H. Alexander, D. E. Manolopoulos, and H.-J. Werner, ibid. 113, 11084 (2000).
63. D. G. Truhlar, J. Chem. Phys. 56, 3189 (1972)
64. J. T. Muckerman and M. D. Newton, ibid. 56, 3191 (1972).
65. M. Simonson, N. Marković, S. Nordholm, and P. J. Persson, Chem. Phys. 200, 141 (1995).
66. R. Sayós, C. Oliva, and M. González, J. Chem. Phys. 117, 670 (2002).
67. H. Lefebvre-Brion and R. W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic, New York, 1986), pp. 106, 224.
68. M. M. Graff, Astrophys. J. 339, 239 (1989).
69. D. C. Clary, Mol. Phys. 53, 3 (1984).
70. G. Nyman and J. Davidsson, J. Chem. Phys. 92, 2415 (1990).
71. L. B. Harding, A. I. Maergoiz, J. Troe, and V. G. Ushakov, J. Chem. Phys. 113, 11019 (2000).
72. A. Faure, L. Wiesenfeld, and P. Valiron, Chem. Phys. 254, 49 (2000).