Theoretical study of the C6 H3 potential energy surface and rate constants and product branching ratios of the C2 H (+2) + C4 H2 (g+1) and C4 H (+2) + C2 H2 (g+1) reactions

Journal of Chemical Physics

Volumn 128, Issue 21, 2008, Pages

  Landera, Alexander ^a   Krishtal, Sergey P ^a   Kislov, Vadim V ^a   Mebel, Alexander M ^a   Kaiser, Ralf I ^b  

^a FLORIDA INTERNATIONAL UNIVERSITY   (United States)

^b UNIVERSITY OF HAWAII   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; ADDITION REACTIONS; CALCULATIONS; CARBON; CONTEXT SENSITIVE GRAMMARS; ELECTRIC CIRCUIT BREAKERS; ELECTRONIC STATES; HYDROGEN; ISOMERS; LASERS; LIGHTING; MECHANISMS; MICROFLUIDICS; OPTICAL SENSORS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS; REACTION RATES; SECURITY OF DATA; SET THEORY; SURFACE MEASUREMENT; SURFACE POTENTIAL; SURFACE REACTIONS; SURFACES;

(5Z) ISOMERS; (E ,2E) THEORY; (I ,J) CONDITIONS; AB INITIO; AMERICAN INSTITUTE OF PHYSICS (AIP); BIMOLECULAR DECOMPOSITIONS; CANONICAL VARIATIONAL TRANSITION-STATE THEORY (CVT); CCSD(T); COMPLETE BASIS SET (CBS); DIACETYLENE; ENERGY SURFACES; ETHYNYL; GENERAL MECHANISM; H ELIMINATION; HYDROGEN ATOMS; NEGATIVE TEMPERATURES; ORDER-OF MAGNITUDES; POLYYNE; PRODUCT BRANCHING RATIOS; REACTION MECHANISMS; REACTION PRODUCTS; REACTION RATE CONSTANTS; RICE-RAMSPERGER-KASSEL-MARCUS (RRKM); SINGLE-COLLISION; STATIONARY POINTS; TRANSITION STATE (TS); TRIDEHYDROBENZENE;

RATE CONSTANTS;

EID: 44849141810     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2929821     Document Type: Article

References (62)

1. N. Sarker, A. Somogyi, J. I. Lunine, and M. A. Smith, Astrobiology 3, 719 (2003).
2. R. A. Kerr, Science 0036-8075 10.1126/science.307.5708.330 307, 330 (2005); E. Wilson, Chem. Eng. News 83, 6 (2005).
3. Y. L. Yung, M. Allen, and J. P. Pinto, Astrophys. J., Suppl. Ser. 55, 465 (1984).
4. B. Letourneur and A. Coustenis, Planet. Space Sci. 0032-0633 10.1016/0032-0633(93)90079-H 41, 593 (1993); T. Hidayat, A. Marten, B. Bezard, D. Gautier, T. Owen, H. E. Matthews, and G. Paubert, Icarus 133, 109 (1998).
5. R. A. Marcus, J. Chem. Phys. 121, 8201 (2004).
6. D. W. Clarke and J. P. Ferris, Icarus 0019-1035 10.1006/icar.1996.5667 127, 158 (1997); T. Hidayat, A. Marten, B. Bezard, T. Owen, H. E. Matthews, and G. Paubert, Icarus 126, 170 (1997).
7. J. I. Lunine, Y. L. Yung, and R. D. Lorenz, Planet. Space Sci. 47, 1291 (1999).
8. M. A. Gurwell, Astrophys. J. Lett. 616, L7 (2004).
9. A. S. Wong, C. G. Morgan, Y. L. Yung, and T. Owen, Icarus 155, 382 (2002).
10. J. H. Waite, Jr., H. Niemann, R. V. Yelle, W. T. Kasprzak, T. E. Cravens, J. G. Luhmann, R. L. McNutt, W.-H. Ip, D. Gell, V. De La Haye, I. Mueller-Wordag, B. Magee, N. Borggren, S. Ledvina, G. Fletcher, E. Walter, R. Miller, S. Scherer, R. Thorpe, J. Xu, B. Block, and K. Arnett, Science 308, 982 (2005).
11. Y. L. Yung and W. D. De More, Photochemistry of Planetary Atmospheres (Oxford University Press, Oxford, 1999).
12. A.-S. Wong, Y. L. Yung, and A. J. Friedson, Geophys. Res. Lett. 30, 1447, DOI:10.1029/2002GL016661 (2003).
13. E. H. Wilson and S. K. Atreya, Planet. Space Sci. 51, 1017 (2003).
14. W. M. Jackson and A. Scodinu, Astrophys. Space Sci. Lib. 0067-0057 311, 85 (2004); G. Apaydin, W. H. Fink, and W. M. Jackson, J. Chem. Phys. 0021-9606 10.1063/1.1793912 121, 9368 (2004); N. S. Smith and F. Raulin, J. Geophys. Res. 104, 1873, DOI:10.1029/1998JE900027 (1999).
15. N. S. Smith, Y. Benilan, and P. Bruston, Planet. Space Sci. 46, 1215 (1998).
16. J. H. Wang, K. Liu, Z. Min, H. Su, R. Bersohn, J. Preses, and J. Z. Larese, J. Chem. Phys. 113, 4146 (2000).
17. R. J. Cody, P. N. Romani, F. L. Nesbitt, M. A. Iannone, D. C. Tardy, and L. J. Stief, J. Geophys. Res. 0148-0227 10.1029/2002JE002037 108, 5119, DOI:10.1029/2002JE002037 (2003); R. J. Cody, W. A. Payne, Jr., R. P. Thorn, Jr., F. L. Nesbitt, M. A. Iannone, D. C. Tardy, and L. J. Stief, J. Phys. Chem. A 1089-5639 10.1021/jp014044l 106, 606 (2002); G. P. Smith, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00991-6 376, 381 (2003); M. J. Davis and S. J. Klippenstein, J. Phys. Chem. A 106, 5860 (2002).
18. K. Seki and H. Okabe, J. Phys. Chem. 0022-3654 10.1021/j100122a018 97, 5284 (1993); B. A. Balko, J. Zhang, and Y. T. Lee, J. Chem. Phys. 0021-9606 10.1063/1.460130 94, 7958 (1991); A. Läuter, K. S. Lee, K. H. Jung, R. K. Vatsa, J. P. Mittal, and H.-R. Volpp, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00625-5 358, 314 (2002); A. M. Wodtke and Y. T. Lee, J. Phys. Chem. 0022-3654 10.1021/j100268a019 89, 4744 (1985); J. Segall, Y. Wen, R. Lavi, R. Singer, and C. Wittig, J. Phys. Chem. 0022-3654 10.1021/j100174a015 95, 8078 (1991); H. Okabe, J. Chem. Phys. 78, 1312 (1983).
19. S.-H. Lee, Y. T. Lee, and X. Yang, J. Chem. Phys. 0021-9606 10.1063/1.1740711 120, 10983 (2004); E. F. Cromwell, A. Stolow, M. J. J. Vrakking, and Y. T. Lee, J. Chem. Phys. 0021-9606 10.1063/1.462942 97, 4029 (1992); B. A. Balko, J. Zhang, and Y. T. Lee, J. Chem. Phys. 0021-9606 10.1063/1.463196 97, 935 (1992); A. H. H. Chang, A. M. Mebel, X.-M. Yang, S. H. Lin, and Y. T. Lee, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00189-4 287, 301 (1998); J. J. Lin, D. W. Hwang, Y. T. Lee, and X. Yang, J. Chem. Phys. 0021-9606 10.1063/1.476888 109, 2979 (1998); A. Pea-Gallergo, E. Martínez-Núez, and S. A. Vázquez, Chem. Phys. Lett. 353, 418 (2002).
20. M. Allen, J. P. Pinto, and Y. L. Yung, Astrophys. J. 242, L125 (1980).
21. L. M. Lara, E. Lellouch, J. J. Lopez-Moreno, and R. Rodrigo, J. Geophys. Res. 101, 23261, DOI:10.1029/96JE02036 (1996).
22. M. C. Gazeau, H. Cottin, V. Vuitton, N. Smith, and F. Raulin, Planet. Space Sci. 48, 437 (2000).
23. C. N. Keller, V. G. Anicich, and T. E. Cravens, Planet. Space Sci. 46, 1157 (1998).
24. M. Banaszkiewicz, L. M. Lara, R. Rodrigo, J. J. Lopez-Moreno, and G. J. Molina-Cuberos, Icarus 0019-1035 10.1006/icar.2000.6448 147, 386 (2000); P. Rannou, F. Hourdin, C. P. McKay, and D. Luz, Icarus 170, 443 (2004).
25. D. Toublanc, J. P. Parisot, J. Brillet, D. Gautier, F. Raulin, and C. P. McKay, Icarus 0019-1035 10.1006/icar.1995.1002 113, 2 (1995); L. M. Lara, E. Lellouch, and V. Shematovich, Astron. Astrophys. 341, 312 (1999).
26. E. H. Wilson and S. K. Atreya, J. Geophys. Res. 109, E06002, DOI:10.1029/2003JE002181 (2004).
27. R. D. Lorenz, C. P. McKay, and J. I. Lunine, Science 275, 642 (1997).
28. E. H. Wilson, S. K. Atreya, and A. Coustenis, J. Geophys. Res. 108, 5014, DOI:10.1029/2002JE001896 (2003).
29. T. L. Roush and J. B. Dalton, Icarus 168, 158 (2004).
30. R. Lorenz and J. Mitton, Lifting Titan's Veil (Cambridge University Press, Cambridge, 2002).
31. J. O. P. Pedersen, B. J. Opansky, and S. R. Leone, J. Phys. Chem. 97, 6822 (1993).
32. H. Van Look and J. Peeters, J. Phys. Chem. 99, 16284 (1995).
33. B. Ceursters, H. M. T. Nguyen, J. Peeters, and M. T. Nguyen, Chem. Phys. 262, 243 (2000).
34. D. Chastaing, P. L. James, I. R. Sims, and I. W. M. Smith, Faraday Discuss. 109, 165 (1998).
35. R. I. Kaiser, F. Stahl, P. v. R. Schleyer, and H. F. Schaefer III, Phys. Chem. Chem. Phys. 4, 2950 (2002).
36. T. N. Le, A. M. Mebel, and R. I. Kaiser, J. Comput. Chem. 22, 1522 (2001).
37. R. K. Frost, G. S. Zavarin, and T. S. Zwier, J. Phys. Chem. 99, 9408 (1995).
38. C. Xu, M. Braun-Unkhoff, C. Naumann, and P. Frank, Proc. Combust. Inst. 31, 231 (2007).
39. Y. Guo, X. Gu, F. Zhang, A. M. Mebel, and R. I. Kaiser, Phys. Chem. Chem. Phys. 9, 1972 (2007).
40. H. F. Bettinger, P. v. R. Schleyer, and H. F. Schaefer III, J. Am. Chem. Soc. 121, 2829 (1999).
41. H. M. T. Nguyen, T. Holtzl, G. Gopakumar, T. Veszpremi, J. Peeters, and M. T. Nguyen, Chem. Phys. 316, 125 (2005).
42. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
43. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
44. See EPAPS Document No. E-JCPSA6-128-001822 for optimized geometries, rotational constants, vibrational frequencies, and total B3LYP6-311 G* energies and ZPE of all species on the C6 H3 PES. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
45. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.443164 76, 1910 (1982); G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.455269 89, 7382 (1988); G. E. Scuseria and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.455827 90, 3700 (1989); J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
47. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 99, 3898 (1995).
48. K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Beirbaum, C. H. DePuy, W. C. Lineberger, and G. B. Ellison, J. Am. Chem. Soc. 112, 5750 (1990).
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
50. MOLPRO, a package of ab initio programs written by H.-J. Werner and P. J. Knowles, Version 2002.6, R. D. Amos et al., University of Birmingham: Birmingham, UK, 2003.
51. M. Sayes, M.-F. Reyniers, G. B. Marin, V. Van Speybroeck, and M. Waroquier, J. Phys. Chem. A 107, 9147 (2003).
52. D. K. Malick, G. A. Petersson, and J. A. Montgomery, J. Chem. Phys. 108, 5704 (1998).
53. V. V. Kislov, T. L. Nguyen, A. M. Mebel, S. H. Lin, and S. C. Smith, J. Chem. Phys. 120, 7008 (2004).
54. A. M. Mebel, M. C. Lin, D. Chakraborty, J. Park, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 114, 8421 (2001).
55. L. K. Madden, L. V. Moskaleva, S. Kristyan, and M. C. Lin, J. Phys. Chem. A 101, 6790 (1997).
56. L. V. Moskaleva, L. K. Madden, and M. C. Lin, Phys. Chem. Chem. Phys. 1, 3967 (1999).
57. J. Troe and V. G. Ushakov, J. Chem. Phys. 115, 3621 (2001).
58. D. E. Woon, Chem. Phys. 331, 67 (2006).
59. F. Goulay and S. R. Leone, J. Phys. Chem. A 110, 1875 (2006).
60. Y. Georgievskii and S. J. Klippenstein, J. Chem. Phys. 122, 194103 (2005).
61. P. J. Linstrom, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, 2003), http://webbook.nist.gov/chemistry/.
62. J. Cernicharo, A. M. Heras, A. G. G. M. Tielens, J. R. Pardo, F. Herpin, M. Gúlin, and L. B. F. M. Waters, Astrophys. J. 546, L123 (2001).