Quantum dynamics of the O+OH→H+O2 reaction at low temperatures

Journal of Chemical Physics

Volumn 129, Issue 22, 2008, Pages

  Qúḿner, Goulven ^a   Balakrishnan, Naduvalath ^a   Kendrick, Brian K ^b  

^a UNIVERSITY OF NEVADA   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; OXYGEN; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; SURFACE PHENOMENA;

ELECTRONIC GROUND STATES; ENERGY RESOLUTIONS; ENERGY SURFACES; EXPERIMENTAL STUDIES; HYPERSPHERICAL COORDINATES; INTERSTELLAR MEDIUMS; LOW TEMPERATURES; ORDERS OF MAGNITUDES; OXYGEN CHEMISTRIES; QUANTUM CALCULATIONS; QUANTUM DYNAMICS; QUANTUM DYNAMICS CALCULATIONS; RATE COEFFICIENTS; REACTION PROBABILITIES; TEMPERATURE RANGES; VIBRATIONAL LEVELS;

POTENTIAL ENERGY SURFACES;

EID: 57649243934     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3035904     Document Type: Article

References (50)

1. D. C. Clary, Mol. Phys. 0026-8976 10.1080/00268978400102101 53, 3 (1984).
2. M. E. Summers, R. R. Conway, D. E. Siskind, M. H. Stevens, D. Offermann, M. Riese, P. Preusse, D. F. Strobel, and J. M. Russell III, Science 0036-8075 10.1126/science.277.5334.1967 277, 1967 (1997).
3. Y. P. Lee and C. J. Howard, J. Chem. Phys. 0021-9606 10.1063/1.443892 77, 756 (1982).
4. G. Piccioni, P. Drossart, L. Zasova, A. Migliorini, J. -C. Ǵrard, F. P. Mills, A. Shakun, A. García Muoz, N. Ignatiev, D. Grassi, V. Cottini, F. W. Taylor, S. Erard, and the VIRTIS-Venus Express Technical Team, Astron. Astrophys. 483, L29 (2008).
5. A. Dalgarno and J. H. Black, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/39/6/002 39, 573 (1976).
6. A. F. Wagner and M. M. Graff, Astrophys. J. 0004-637X 10.1086/165287 317, 423 (1987).
7. M. M. Graff and A. Dalgarno, Astrophys. J. 0004-637X 10.1086/165288 317, 432 (1987).
8. S. Viti, E. Roueff, T. W. Hartquist, G. Pineau des For̂ts, and D. A. Williams, Astron. Astrophys. 370, 557 (2001).
9. I. W. M. Smith, Chem. Rev. (Washington, D.C.) 103, 4549 (2003). 0009-2665
10. C. F. Melius and R. J. Blint, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(79)87305-4 64, 183 (1979).
11. M. R. Pastrana, L. A. M. Quintales, J. Brandão, and A. J. C. Varandas, J. Phys. Chem. 0022-3654 10.1021/j100384a019 94, 8073 (1990).
12. B. Kendrick and R. T Pack, J. Chem. Phys. 0021-9606 10.1063/1.468765 102, 1994 (1995).
13. J. Troe and V. G. Ushakov, J. Chem. Phys. 0021-9606 10.1063/1.1388201 115, 3621 (2001).
14. C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, and H. Guo, J. Chem. Phys. 0021-9606 10.1063/1.1944290 122, 244305 (2005).
15. D. Xie, C. Xu, T. -S. Ho, H. Rabitz, G. Lendway, S. Y. Lin, and H. Guo, J. Chem. Phys. 0021-9606 10.1063/1.2446994 126, 074315 (2007).
16. J. A. Miller, J. Chem. Phys. 0021-9606 10.1063/1.450758 84, 6170 (1986).
17. J. Davidsson and G. Nyman, Chem. Phys. 0301-0104 10.1016/0301-0104(88) 87073-3 125, 171 (1988).
18. M. M. Graff and A. F. Wagner, J. Chem. Phys. 0021-9606 10.1063/1.457986 92, 2423 (1990).
19. A. J. C. Varandas, J. Brandão, and M. R. Pastrana, J. Chem. Phys. 0021-9606 10.1063/1.462755 96, 5137 (1992).
20. T. C. Germann and W. H. Miller, J. Phys. Chem. A 1089-5639 10.1021/jp9703622 101, 6358 (1997).
21. D. E. Skinner, T. C. Germann, and W. H. Miller, J. Phys. Chem. A 1089-5639 10.1021/jp980872b 102, 3828 (1998).
22. A. Viel, C. Leforestier, and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.475776 108, 3489 (1998).
23. L. B. Harding, A. I. Mergoiz, J. Troe, and V. G. Ushakov, J. Chem. Phys. 0021-9606 10.1063/1.1314374 113, 11019 (2000).
24. C. Xu, D. Xie, P. Honvault, S. Y. Lin, and H. Guo, J. Chem. Phys. 0021-9606 10.1063/1.2753484 127, 024304 (2007).
25. S. Y. Lin, H. Guo, P. Honvault, C. Xu, and D. Xie, J. Chem. Phys. 0021-9606 10.1063/1.2812559 128, 014303 (2008).
26. M. Jorfi, P. Honvault, P. Halvick, S. Y. Lin, and H. Guo, Chem. Phys. Lett. 462, 53 (2008). 0009-2614
27. R. S. Lewis and R. T. Watson, J. Phys. Chem. 0022-3654 10.1021/j100463a002 84, 3495 (1980).
28. M. J. Howard and I. W. M. Smith, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(80)80009-1 69, 40 (1980).
29. M. J. Howard and I. W. M. Smith, J. Chem. Soc., Faraday Trans. 277, 997 (1981). 0956-5000
30. N. Cohen and K. R. Westberg, J. Phys. Chem. Ref. Data 12, 531 (1983). 0047-2689
31. K. S. Shin and J. V. Michael, J. Chem. Phys. 0021-9606 10.1063/1.461483 95, 262 (1991).
32. I. W. M. Smith and D. W. A. Stewart, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/ft9949003221 90, 3221 (1994).
33. D. L. Baulch, C. J. Cobos, R. A. Cox, P. Frank, G. Hayman, Th. Just, J. A. Kerr, T. Murrells, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 23, 847 (1994). 0047-2689
34. R. Robertson and G. P. Smith, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00629-2 358, 157 (2002).
35. R. Robertson and G. P. Smith, J. Phys. Chem. A 1089-5639 10.1021/jp055863z 110, 6673 (2006).
36. D. Carty, A. Goddard, S. P. K. Kohler, I. R. Sims, and I. W. M. Smith, J. Phys. Chem. A 1089-5639 10.1021/jp054429u 110, 3101 (2006).
37. D. Quan, E. Herbst, T. J. Millar, G. E. Hassel, S. Y. Lin, H. Guo, P. Honvault, and D. Xie, Astrophys. J. 681, 1318 (2008).
38. R. T. Pack and G. A. Parker, J. Chem. Phys. 0021-9606 10.1063/1.452944 87, 3888 (1987).
39. B. K. Kendrick, R. T. Pack, R. B. Walker, and E. F. Hayes, J. Chem. Phys. 0021-9606 10.1063/1.478574 110, 6673 (1999).
40. B. R. Johnson, J. Comput. Phys. 0021-9991 10.1016/0021-9991(73)90049-1 13, 445 (1973).
41. The reaction probabilities reported by Xu (Ref.) were artificially shifted by 0.00 409 eV; P. Honvault, personal communication (June 2008).
42. J. M. Bowman, J. Phys. Chem. 0022-3654 10.1021/j100166a014 95, 4960 (1991).
43. S. P. Sander, A. R. Ravishankara, D. M. Golden, C. E. Kolb, M. J. Kurylo, R. E. Huie, V. L. Orkin, M. J. Molina, G. K. Moortgat, and B. J. Finlayson-Pitts, Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies. Evaluation No. 14, Jet Propulsion Laboratory, Pasadena, CA, 2003. Available at http://jpldataeval.jpl.nasa.gov.
44. R. Atkinson, D. L. Baulch, R. A. Cox, J. N. Crowley, R. F. Hampson, R. G. Hynes, M. E. Jenkins, M. J. Rossi, and J. Troe, Atmos. Chem. Phys. 4, 1461 (2004) (available at http://www.iupac-kinetic.ch.cam.ac.uk). 1680-7316
45. H. A. Bethe, Phys. Rev. 47, 747 (1935). 0031-899X
46. E. P. Wigner, Phys. Rev. 73, 1002 (1948). 0031-899X
47. P. F. Weck and N. Balakrishnan, Int. Rev. Phys. Chem. 0144-235X 10.1080/01442350600791894 25, 283 (2006).
48. N. Balakrishnan and A. Dalgarno, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00515-2 341, 652 (2001).
49. G. Qúḿner, J. -M. Launay, and P. Honvault, Phys. Rev. A 1050-2947 10.1103/PhysRevA.75.050701 75, 050701 (R) (2007), and references therein.
50. The rate coefficients reported in the work of Xu (Ref.) do not take into account the correction pointed out in Ref.. This affects the values of the rate coefficients for T<50 K and is partly responsible for the discrepancy with our results.