Probing the barrier for CH 2CHCO→CH 2CH+CO by the velocity map imaging method

Journal of Chemical Physics

Volumn 123, Issue 5, 2005, Pages

  Lau, K C ^a   Liu, Y ^a   Butler, L J ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY RELEASE DISTRIBUTION; ENERGY THRESHOLD; MULTIPHOTON IONIZATION; VELOCITY MAP IMAGING;

ELECTRONIC STRUCTURE; IMAGING SYSTEMS; IONIZATION; PHOTOLYSIS; PROBABILITY DENSITY FUNCTION; RESONANCE; THERMODYNAMICS;

PHOTODISSOCIATION;

EID: 23944465775     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1995702     Document Type: Article

References (58)

1. N. M. Marinov, M. J. Castaldi, C. F. Melius, and W. Tsang, Combust. Sci. Technol. 128, 295 (1997).
2. J. A. Miller and C. F. Melius, Combust. Flame 91, 21 (1992).
3. E. B. Jochnowitz, X. Zhang, M. R. Nimlos, M. E. Varner, J. F. Stanton, and G. B. Ellison, J. Phys. Chem. A 109, 3812 (2005).
4. J. A. Miller, Proc. Combust. Inst. 20, 461 (1996).
5. H. Richter and J. B. Howard, Prog. Energy Combust. Sci. 26, 565 (2000).
6. C. F. Melius, J. A. Miller, and E. M. Evleth, Proc. Combust. Inst. 24, 621 (1992).
7. D. K. Hahn, S. J. Klippenstein, and J. A. Miller, Faraday Discuss. 119, 79 (2001).
8. I. R. Slagle, G. W. Gmurczyk, L. Batt, and D. Gutman, Symp. Int. Combust. Proc. 23, 115 (1991).
9. H. Lee, S.-K. Joo, L.-K. Kwon, and J.-H. Choi, J. Chem. Phys. 119, 9337 (2003).
10. H. Lee, S.-K. Joo, L.-K. Kwon, and J.-H. Choi, J. Chem. Phys. 120, 2215 (2004).
11. S. C. Park, B. Braams, and J. Bowman, J. Theor. Comput. Chem. 4, 163 (2005).
12. D. E. Szpunar, J. L. Miller, L. J. Butler, and F. Qi, J. Chem. Phys. 120, 4223 (2004).
13. I. Fischer, Int. J. Mass. Spectrom. 216, 131 (2002).
14. F. Aguirre and S. T. Pratt, J. Chem. Phys. (in press).
15. H. M. Lambert, E. W. Davis, O. Tokel, A. A. Dixit, and P. L. Houston, J. Chem. Phys. 122, 174304 (2005).
16. R. L. Gross, X. Liu, and A. G. Suits, Chem. Phys. Lett. 362, 229 (2002).
17. A. J. R. Heck and D. W. Chandler, Annu. Rev. Phys. Chem. 46, 335 (1995).
18. A. T. J. B. Eppink and D. H. Parker, Rev. Sci. Instrum. 68, 3477 (1997).
19. See, for example, the determination of the barrier to the dissociation of the C2 H2 Cl radical to Cl+ C2 H2 in D. A. Blank, W. Sun, A. G. Suits, Y. T. Lee, S. W. North, and G. E. Hall, J. Chem. Phys. 108, 5414 (1998).
20. (a) J. A. Mueller, J. L. Miller, L. J. Butler, F. Qi, O. Sorkhabi, and A. G. Suits, J. Phys. Chem. A 104, 11261 (2000).
21. (b) J. A. Mueller, B. F. Parsons, L. J. Butler, F. Qi, O. Sorkhabi, and A. G. Suits, J. Chem. Phys. 114, 4505 (2001).
22. M. L. Morton, J. L. Miller, L. J. Butler, and F. Qi, J. Phys. Chem. A 106, 10831 (2002).
23. J. L. Miller, M. L. Morton, L. J. Butler, F. Qi, M. J. Krisch, and J. Shu, J. Phys. Chem. A 106, 10965 (2002).
24. J. L. Miller, M. J. Krisch, L. J. Butler, and J. Shu, J. Phys. Chem. A 109, 4038 (2005).
25. L. R. McCunn, M. J. Krisch, Y. Lui, L. J. Butler, and J. Shu J. Phys. Chem. A 109, 6430 (2005).
26. L. R. McCunn, M. J. Krisch, K. Takematsu, L. J. Butler, and J. Shu, J. Phys. Chem. A 108, 7889 (2004).
27. J. L. Miller, L. R. McCunn, M. J. Krisch, L. J. Butler, and J. Shu, J. Chem. Phys. 121, 1830 (2004).
28. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
29. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
30. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001).
31. (a) N. L. Ma, K.-C. Lau, S.-H. Chien, and W.-K. Li, Chem. Phys. Lett. 311, 275 (1999).
32. (b) S.-H. Chien, K.-C. Lau, W.-K. Li, and C. Y. Ng, J. Phys. Chem. A 103, 7918 (1999).
33. (c) W.-K. Li, K.-C. Lau, C. Y. Ng, H. Baumgärtel, and K.-M. Weitzel, J. Phys. Chem. A 104, 3197 (1999).
34. Y. Liu and L. J. Butler, J. Chem. Phys. 121, 11016 (2004).
35. S. Arepalli, N. Presser, D. Robie, and R. J. Gordon, Chem. Phys. Lett. 118, 88 (1985).
36. B.-Y. Chang, R. C. Hoetzlein, J. A. Mueller, J. D. Geisler, and P. L. Houston, Rev. Sci. Instrum. 69, 1665 (1998).
37. V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002).
38. (a) C. Hampel, K. A. Peterson, and H. Werner, Chem. Phys. Lett. 190, 1 (1992).
39. (b) M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
40. (c) P. J. Knowles, C. Hampel, and H. J. Werner, J. Chem. Phys. 99, 5219 (1988).
41. (a) T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
42. (b) T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
43. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
45. H.-J. Werner, P. J. Knowles, M. Schütz, MOLPRO, a package of ab initio programs.
46. M. L. Morton, L. J. Butler, T. A. Stephenson, and F. Qi, J. Chem. Phys. 116, 2763 (2002).
47. L. R. McCunn, D. I. G. Bennett, L. J. Butler, F. Aguirre, and S. T. Pratt, J. Phys. Chem. A (submitted).
48. R. Liyanage, Y. A. Yang, S. Hashimoto, R. J. Gordon, and R. W. Field, J. Chem. Phys. 103, 6811 (1995).
49. Y. Matsumi, P. K. Das, M. Kawasaki, K. Tonokura, T. Ibuki, G. Inoue, S. Satyapal, and R. Bersohn, J. Chem. Phys. 97, 5261 (1992).
50. V. Skorokhodov, Y. Sato, K. Sato, Y. Matsumi, and M. Kawasaki, J. Phys. Chem. 100, 12321 (1996).
51. M. Ahmed, D. Blunt, D. Chen, and A. G. Suits, J. Chem. Phys. 106, 7617 (1997).
52. J. Zhang, M. Dulligan, and C. Wittig, J. Chem. Phys. 107, 1403 (1997).
53. A. L. Cooksy, J. Phys. Chem. A 102, 5093 (1998).
54. See EPAPS Document No. E-JCPSA6-123-032528 the EPAPs supplement contains the optimized geometries (in Angstroms), rotational constants (in GHz), the vibrational frequencies (in cm-1) of the trans-/cis-/linear- C H2 CHCO radical, the cis-/-trans-transition state structures, and the C H2 CH and CO products at the CCSD(T)/6-311g(2df,p) level of theory. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
55. J.-H. Park, H. Lee, and J.-H. Choi, J. Chem. Phys. 119, 8966 (2003).
56. S.-K. Joo, L.-K. Kwon, H. Lee, and J.-H. Choi, J. Chem. Phys. 120, 7976 (2004).
57. J.-H. Park, H. Lee, H.-C. Kwon, H.-K. Kim, Y.-S. Choi, and J.-H. Choi, J. Chem. Phys. 117, 2017 (2002).
58. I. R. Slagle, J. R. Bernhardt, D. Gutman, M. A. Hanning-Lee, and M. J. Pilling, J. Phys. Chem. 94, 3652 (1990).