Hg+Br→HgBr recombination and collision-induced dissociation dynamics

Journal of Chemical Physics

Volumn 127, Issue 16, 2007, Pages

  Shepler, Benjamin C ^a   Balabanov, Nikolai B ^a   Peterson, Kirk A ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; MOLECULAR DYNAMICS; RATE CONSTANTS; TRAJECTORIES; TROPOSPHERE; VALENCE BANDS;

COLLISION-INDUCED DISSOCIATION (CID); LAMB SHIFT; TRIPLE EXCITATIONS; TWO-BODY POTENTIALS;

POTENTIAL ENERGY SURFACES;

EID: 36048940013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2777142     Document Type: Article

References (70)

1. W. H. Schroeder and J. Munthe, Atmos. Environ. 32, 809 (1998).
2. P. A. Ariya, A. P. Dastoor, M. Amyot et al., Tellus, Ser. B 56B, 397 (2004).
3. S. E. Lindterg, S. Brooks, C.-J. Lin, K. J. Scott, M. S. Landis, R. K. Stevens, M. Goodsite, and A. Richter, Environ. Sci. Technol. 36, 1245 (2002).
4. W. H. Schroeder, K. G. Anlauf, L. A. Barrie, J. Y. Lu, A. Steffen, D. R. Schneeterger, and T. Berg, Nature (London) 394, 331 (1998).
5. L. A. Barrie, J. W. Bottenheim, R. C. Schnell, P. J. Crutzen, and R. A. Rasmussen, Nature (London) 334, 138 (1988).
6. J. W. Bottenheim, A. G. Gallant, and K. A. Brice, Geophys. Res. Lett. 13, 113 (1986).
7. K. L. Foster, R. A. Plastridge, J. W. Bottenheim, P. B. Shepson, B. J. Finlayson-Pitts, and C. W. Spicer, Science 291, 471 (2001).
8. C. W. Spicer, R. A. Plastridge, K. L. Foster, B. J. Finlayson-Pitts, J. W. Bottenheim, A. M. Grannas, and P. B. Shepson, Atmos. Environ. 36, 2721 (2002).
9. J. Y. Lu, W. H. Schroeder, L. A. Barrie, A. Steffen, H. E. Welch, K. Martin, L. Lockhart, R. V. Hunt, G. Boila, and A. Richter, Geophys. Res. Lett. 28, 3219 (2001).
10. H. Kim, K. S. Dooley, E. R. Johnson, and S. W. North, J. Chem. Phys. 124, 134304 (2006).
11. J. Tellinghuisen and J. G. Ashmore, Chem. Phys. Lett. 102, 10 (1983).
12. B. C. Shepler, N. B. Balabanov, and K. A. Peterson, J. Phys. Chem. A 109, 10363 (2005).
13. B. C. Shepler and K. A. Peterson, J. Phys. Chem. A 107, 1783 (2003).
14. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 120, 6585 (2004).
15. N. B. Balabanov, B. C. Shepler, and K. A. Peterson, J. Phys. Chem. A 109, 8765 (2005).
16. G. D. I. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
17. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 156, 479 (1989).
18. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
19. N. B. Balabanov and K. A. Peterson, J. Phys. Chem. A 107, 7465 (2003).
20. P. A. Ariya, A. F. Khalizov, and A. Gidas, J. Phys. Chem. A 106, 7310 (2002).
21. 21A. F. Khalizov, B. Viswanathan, P. Larregaray, and P. A. Ariya, J. Phys. Chem. A 107, 6360 (2003).
22. M. E. Goodsite, J. M. C. Plane, and H. Skov, Environ. Sci. Technol. 38, 1772 (2004).
23. D. L. Donohoue, D. Bauer, B. Cossairt, and A. J. Hynes, J. Phys. Chem. A 110, 6623 (2006).
24. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2004).
25. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003).
26. K. A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005).
27. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
28. J. N. Murrell and S. Carter, J. Chem. Phys. 88, 4887 (1984).
29. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
30. H.-J. Werner and P. J. Knowles, Theor. Chim. Acta 78, 175 (1990).
31. H.-J. Werner and P. J. Knowles, MOLPRO, version. 2002.6, a package of ab initio programs (http://www.molpro.net).
32. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
33. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
34. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
35. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
36. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
37. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1994).
38. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).
39. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
40. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
41. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001).
42. The following exponents were added to the cc-pVTZ-PP basis set of Br to form a cc-pwCVTZ-PP set: 2s (7.0742, 1.4954), 2p (10.1642, 2.1057), 2d (4.1557, 1.8326), 2f (8.3131, 2.1829), and 1g (2.5365).
43. The following exponents were added to the cc-pVTZ-DK basis set of Br to form, a cc-pwCVTZ-DK set: 2s (8.7957, 1.728.1), 2p (10.434, 1.9189), 2d (5.1632, 1.9427), 2f (7.6042, 2.0811), and 1g (2.5194), and those added to the cc-pwCVTZ-DK basis set of Hg for 4f con-elation were 2f (12.907, 5.7960), 2g (23.581, 8.0569), and 1h (9.7875).
44. F. B. Brown and D. G. Truhlar, Chem. Phys. Lett. 117, 307 (1985).
45. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
46. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
47. A. Nickiass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995).
48. S. Yabushita, Z. Zhang, and R. M. Pitzer, J. Phys. Chem. A 103, 5791 (1999).
49. H. Lischka, R. Shepard, I. Shavitt et al., COLUMBUS, Release 5.8 an ab initio electronic structure program, 2001.
50. P. Pyykkö and L.-B. Zhao, J. Phys. B 36, 1469 (2003).
51. 4, for i=1-5, respectively.
52. P. G. Hajigeorgiou and R. J. Le Roy, J. Chem. Phys. 112, 3949 (2000).
53. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996).
54. T. Hollebeek, T-S. Ho, and H. Rabitz, J. Chem. Phys. 106, 7223 (1997).
55. W. L. Hase, R. J. Duchovic, X. Hu, A. Komornicki, K. F. Lim, D. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, A. Varandas, H. Wang, and R. J. Wolf, VENUS96, a general chemical dynamics computer program, 1996.
56. R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, D. G. Truhlar, T. C. Allison, A. F. Wagner, B. C. Carret, and J. C. Corchado, Comput. Phys. Commun. 144, 169 (2002).
57. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979), p. 505.
58. R. J. Le Roy, LEVEL 7.1, A Computer Program, for Solving the Radial Schrodinger Equation for Bound and Quasibound Levels, University of Waterloo Chemical Physics Research Report CP-642R, 2000.
59. T. L. Hill, An Introduction to Statistical Thermodynamics (Dover, New York, 1986).
60. W. R. Wadt, Appl. Phys. Lett. 34, 658 (1979).
61. M. Kaupp and H. G. von. Schnering, Inorg. Chem. 33, 4179 (1994).
62. M.-S. Liao, Q. Zhang, and W. H. E. Schwartz, Inorg. Chem. 34, 5597 (1995).
63. J. A. Tossell, J. Phys. Chem. A 107, 7804 (2003).
64. C. W. Spicer, J. Satola, A. A. Abbgy, R. A. Plastridge, and K. A. Cowen, in Kinetics of Gas-Phase Elemental Mercury Reactions with Halogen Species, Ozone, and Nitrate Radical under Atmospheric Conditions (Florida Department of Environmental Protection, 2002).
65. M. W. Chase, Jr, C. A. Davies, J. R. Downey, Jr, D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, 1 (1985).
66. B. C. Shepler and K. A. Peterson (unpublished).
67. K. Fuke, T. Saito, and K. Kaya, J. Chem. Phys. 81, 2591 (1984).
68. J. Koperski, J. B. Atkinson, and L. Krause, Chem. Phys. 186, 401 (1994).
69. Y. Ohshima, M. lida, and Y. Endo, J. Chem. Phys. 92, 3990 (1990).
70. Y. Zhao, I. Yourshaw, G. Reiser, C. Arnold, and D. M. Neumark, J. Chem. Phys. 101, 6538 (1994).