Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Yu, Hua Gen ^a   Francisco, Joseph S ^b   Muckerman, James T ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; DYNAMICS; EQUATIONS OF STATE; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE REACTIONS; THERMOCHEMISTRY;

AB INITIO DYNAMICS; AB-INITIO; CL ATOMS; COUPLED-CLUSTER METHOD; CRITICAL POINTS; DIRECT DYNAMICS; GROUND-STATE; HEAT OF FORMATION; RATE COEFFICIENTS; REACTION MECHANISMS; REACTIVE TRAJECTORIES; ROOM TEMPERATURES; TEMPERATURE RANGES;

ACTIVATION ENERGY;

EID: 49749096825     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2965523     Document Type: Article

References (46)

1. J. Heicklen, Atomspheric Chemistry (Academic, New York, 1970).
2. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, and J. Troe, J. Phys. Chem. Ref. Data 18, 881 (1989). 0047-2689
3. W. C. Chen and R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.2031208 123, 094307 (2005).
4. G. Paraskevopoulos and R. S. Irwin, J. Chem. Phys. 0021-9606 10.1063/1.446488 80, 259 (1984).
5. A. Hufzumaheus and F. Stuhl, Ber. Bunsenges. Phys. Chem. 88, 557 (1984).
6. D. C. McCabe, T. Gieczak, R. K. Tolukda, and A. R. Ravishankara, Geophys. Res. Lett. 0094-8276 10.1029/2000GL012719 28, 3135 (2001).
7. G. Forster, M. Frost, D. Fulle, H. F. Harmann, H. Hippler, A. Schlepegrell, and J. Troe, J. Chem. Phys. 0021-9606 10.1063/1.470482 103, 2949 (1995).
8. M. J. Frost, P. Sharkeley, and I. W. M. Smith. J. Phys. Chem. 0022-3654 10.1021/j100149a027 97, 12254 (1993).
9. M. Alagia, N. Bulucani, P. Casavecchia, D. Stranges, and G. G. Volpi, J. Chem. Phys. 0021-9606 10.1063/1.464540 98, 8341 (1993).
10. C. D. Jonah, W. A. Mulac, and P. Zeglinski, J. Phys. Chem. 0022-3654 10.1021/j150662a049 88, 4100 (1984).
11. M. E. Jacox, J. Chem. Phys. 0021-9606 10.1063/1.453772 88, 4598 (1988).
12. H. E. Radford, W. Wei, and T. J. Sears, J. Chem. Phys. 0021-9606 10.1063/1.462938 97, 3989 (1992).
13. J. T. Petty and C. B. Moore, J. Chem. Phys. 0021-9606 10.1063/1.465773 99, 47 (1993).
14. B. Ruscic, M. Schwarz, and J. Birkowitz, J. Chem. Phys. 0021-9606 10.1063/1.457347 91, 6780 (1989).
15. D. C. Kitchen, N. R. Forde, and S. J. Butler, J. Phys. Chem. A 1089-5639 10.1021/jp9700241 101, 6603 (1997).
16. M. Legrand and M. I. Angelis, J. Geophys. Res. 0148-0227 10.1029/94JD02614 100, 1445 (1995).
17. D. L. Singleton, G. Paraskevopoulos, R. S. Irwin, G. S. Jolly, and D. J. McKenney, J. Am. Chem. Soc. 0002-7863 10.1021/ja00231a032 110, 7786 (1988).
18. R. W. Talbot, K. M. Beecher, R. C. Harriss, and W. R. Cofer, J. Geophys. Res., [Atmos.] 93, 1638 (1988).
19. R. W. Talbot, M. O. Andreae, H. Berresherm, D. J. Jacob, and K. M. Beecher, J. Geophys. Res. 0148-0227 10.1029/JD095iD10p16799 95, 16799 (1990).
20. A. Galano, J. R. Alvarez-Idaboy, M. E. Ruiz-Santoya, and A. Viver-Bunge, J. Phys. Chem. A 106, 9520 (2002). 1089-5639
21. J. Nolte, J. Gruudorf, F. Temps, and H. G. Wagner, Z. Naturforsch., A: Phys. Sci. 48a, 1234 (1993).
22. Q. Li, M. C. Osborne, and I. W. M. Smith, Int. J. Chem. Kinet. 32, 85 (2000).
23. T. J. Wallington, J. M. Andino, J. C. Ball, and S. M. Japar, J. Atmos. Chem. 0167-7764 10.1007/BF00053865 10, 301 (1990).
24. A. Miyoshi, H. Matsui, and N. Washida, J. Chem. Phys. 0021-9606 10.1063/1.466395 100, 3532 (1994).
25. C. Møller and M. S. Plessef, Phys. Rev. 46, 618 (1934).
26. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 110 (1976).
27. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
28. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
29. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.464303 98, 1358 (1993).
30. H. B. Schlegel, J. Comput. Chem. 0192-8651 10.1002/jcc.540030212 3, 214 (1982).
31. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.464480 98, 8718 (1993).
32. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 0021-9606 10.1063/1.459684 93, 5851 (1990).
33. H. -G. Yu and J. T. Muckerman, J. Phys. Chem. A 1089-5639 10.1021/jp049642p 108, 8615 (2004).
34. H. -G. Yu and J. T. Muckerman, J. Phys. Chem. A 1089-5639 10.1021/jp045049w 109, 1890 (2005).
35. J. S. Francisco and Y. Zhao, J. Chem. Phys. 0021-9606 10.1063/1.462411 96, 7587 (1992).
36. M. N. Glukhovtsev and R. D. Bach, J. Phys. Chem. A 1089-5639 10.1021/jp9633613 101, 3574 (1997).
37. W. M. Chase, C. A. Davies, R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverund, J. Phys. Chem. Ref. Data Suppl. 1, 14 (1985).
38. A. S. Rodger, J. Chao, R. C. Wilhoit, and B. J. Zwolinksi, J. Phys. Chem. Ref. Data Suppl. 3, 117 (1974).
39. J. W. Ochterski, F. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 0021-9606 10.1063/1.470985 104, 2598 (1996).
40. L. A. Curtiss, K. Roghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.460205 94, 7221 (1991).
41. See EPAPS Document No. E-JCPSA6-129-613831 for electronic and zero-point energies of reactants and products calculated with the CCSD(T) method (Table S1), heats of formation of species involved in the Cl+HOCO reaction (Table S2), and total energies of species involved in heat of formation determination using the isodesmic reaction method (Table S3). This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
42. H. -G. Yu and J. T. Muckerman, J. Phys. Chem. A 1089-5639 10.1021/jp055623j 110, 5312 (2006).
43. M. J. Davis and S. K. Gray, J. Chem. Phys. 0021-9606 10.1063/1.449948 84, 5389 (1986).
44. K. C. Herr and G. C. Pimentel, Appl. Opt. 4, 25 (1965). 0003-6935
45. R. J. Jensen and G. C. Pimentel, J. Phys. Chem. 71, 1803 (1967). 0022-3654
46. D. Feller, D. A. Dixon, and J. S. Francisco, J. Phys. Chem. A 1089-5639 10.1021/jp021569k 107, 1604 (2003).