Electronic spectroscopy and ab initio quantum chemical study of the Ã(1A″)-X̃(1A ′) transition of CFBr

Journal of Chemical Physics

Volumn 109, Issue 6, 1998, Pages 2220-2232

  Knepp, Pamela T ^a   Scalley, Christopher K ^a   Bacskay, George B ^a   Kable, Scott H ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001505070     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476790     Document Type: Article

References (50)

1. J. Warnatz, in Combustion Chemistry, edited by W. C. Gardiner (Springer, New York, 1984).
2. C. K. Westbrook, Combust. Sci. Technol. 34, 201 (1983).
3. O. Sanogo, J.-L. Delfau, R. Akrich, and C. Vovelle, Combust. Sci. Technol. 122, 33 (1997).
4. S. Cheskis, I. Derzy, V. A. Lozovsky, A. Kachanov, and F. Stoeckel, Chem. Phys. Lett. 277, 423 (1997).
5. P. Thaddeus, C. A. Gottlieb, R. Mollaaghababa, and J. M. Vrtilek, J. Chem. Soc., Faraday Trans. 89, 2125 (1993).
6. W. Kirmse, Carbene Chemistry, 2nd ed. (Academic, New York, 1971).
7. M. Jones and R. A. Moss, Carbenes (Wiley, New York, 1973).
8. N. Russo, E. Sicilia, and M. Toscano, Chem. Phys. Lett. 213, 245 (1993).
9. S. Xu, K. A. Beran, and M. D. Harmony, J. Phys. Chem. 98, 2742 (1994).
10. B.-C. Chang and T. J. Sears, J. Chem. Phys. 105, 2135 (1996).
11. C. W. Mathews, Can. J. Phys. 45, 2355 (1967).
12. M. R. Cameron, S. H. Kable, and G. B. Bacskay, J. Chem. Phys. 103, 4476 (1995).
13. A. J. Merer and D. N. Travis, Can. J. Phys. 44, 1541 (1966).
14. F. T. Prochaska and L. Andrews, J. Chem. Phys. 73, 2651 (1980).
15. J. C. Miller and L. Andrews, J. Phys. Chem. 84, 401 (1980).
16. J. R. Purdy and B. A. Thrush, Chem. Phys. Lett. 73, 228 (1980).
17. R. Schlachta, G. Lask, and V. E. Bondybey, Chem. Phys. Lett. 180, 275 (1991).
18. M. R. Cameron and S. H. Kable, Rev. Sci. Instrum. 67, 283 (1996).
19. A. C. Terentis, S. E. Waugh, G. F. Metha, and S. H. Kable, J. Chem. Phys. 108, 3187 (1998).
20. D. S. King, P. J. Schenck, and J. C. Stephenson, J. Mol. Spectrosc. 78, 1 (1979).
21. D. Clouthier and J. Karolczak, J. Chem. Phys. 94, 1 (1991).
22. J. Karolczak, D. L. Joo, and D. J. Clouthier, J. Chem. Phys. 99, 1447 (1993).
23. F. W. Birss and D. A. Ramsey, Comput. Phys. Commun. 38, 83 (1984).
24. P. T. Knepp, Ph.D. thesis, University of Sydney, 1998;
25. P. T. Knepp and S. H. Kable (manuscript in preparation).
26. B. O. Roos, P. R. Taylor, and P. E. S. Siegbahn, Chem. Phys. 48, 157 (1980).
27. B. O. Roos, in Ab initio methods in Quantum Chemistry II, edited by K. P. Lawley (Wiley, Chichester, 1987), pp. 399.
28. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
29. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
30. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
31. A. K. Wilson, K. A. Peterson, D. E. Woon, and T. H. Dunning (to be published).
32. S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, Chem. Phys. Lett. 135, 543 (1987).
33. P. Borowski, K. Andersson, and P.-Å. Malmqvist, J. Chem. Phys. 97, 5568 (1992).
34. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
35. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
36. SIRIUS is a MCSCF program written by H. J. Jensen, H. Ågren, and J. Olsen.
37. ABACUS is a MCSCF energy derivatives program written by T. Helgaker, H. J. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor.
38. MOLCAS Version 3, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmqvist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark (University of Lund, Sweden, 1994).
39. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, R. Lindh, M. E. Mura, and T. Thorsteinsson.
40. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
41. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
42. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra of Polyatomic Molecules (Van Nostrand, New York, 1966).
43. T. Suzuki and E. Hirota, J. Chem. Phys. 88, 6778 (1988).
44. M. R. Cameron, Ph.D. thesis, University of Sydney, 1998;
45. M. R. Cameron and S. H. Kable, J. Mol. Spectrosc. (submitted).
46. D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1973).
47. M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurup, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed. (American Chemical Society and the American Institute of Physics for the National Bureau of Standards, New York, 1986).
48. L. A. Curtis, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
49. M. R. Cameron and G. B. Bacskay (to be published).
50. Y. D. Orlov, Y. A. Lebedev, L. G. Menchikov, and O. M. Nefedev, Russ. Chem. Bull. 46, 52 (1997).