Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination

Journal of Chemical Physics

Volumn 136, Issue 12, 2012, Pages

  Allison, T K ^a,b   Tao, H ^c,d   Glover, W J ^c,d   Wright, T W ^b,e   Stooke, A M ^a   Khurmi, C ^b   Van Tilborg, J ^b   Liu, Y ^a,b   Falcone, R W ^a,b   Martnez, T J ^c,d   Belkacem, A ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c STANFORD UNIVERSITY   (United States)

^d SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; BRANCHING RATIO; C-C BONDS; CONICAL INTERSECTION; DISSOCIATION PRODUCTS; EXPERIMENTAL APPARATUS; EXPERIMENTAL CONFIRMATION; EXPERIMENTAL DATA; EXTREME ULTRAVIOLET RADIATIONS; HYDROGEN ELIMINATION; INTERNAL CONVERSIONS; NON-ADIABATIC DYNAMICS; PROBE PULSE; QUANTITATIVE AGREEMENT; THEORETICAL APPROACH; THEORETICAL PREDICTION; TIME-RESOLVED; TWO-PART SERIES; ULTRA-FAST; VACUUM ULTRAVIOLETS; VARIABLE DELAYS;

ELECTROMAGNETIC PULSE; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; PHOTOIONIZATION; PROBES;

ETHYLENE;

EID: 84859526522     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3697760     Document Type: Article

References (53)

1. D. R. Yarkony, J. Phys. Chem. A 105, 6277 (2001). 10.1021/jp003731u (Pubitemid 35378103)
2. F. Bernardi, M. Olivucci, and M. Robb, Chem. Soc. Rev. 25, 321 (1996). 10.1039/cs9962500321
3. B. G. Levine and T. J. Martinez, Ann. Rev. Phys. Chem. 58, 613 (2007). 10.1146/annurev.physchem.57.032905.104612 (Pubitemid 46877603)
4. D. A. Farrow, W. Qian, E. R. Smith, A. A. Ferro, and D. M. Jonas, J. Chem. Phys. 128, 144510 (2008). 10.1063/1.2837471 (Pubitemid 351551817)
5. D. Azinovic, R. Bruckmeier, C. Wunderlich, H. Figger, G. Theodorakopoulos, and I. D. Petsalakis, Phys. Rev. A 58, 1115 (1998). 10.1103/PhysRevA.58.1115
6. U. Manthe and H. Köppel, J. Chem. Phys. 93, 1658 (1990). 10.1063/1.459094
7. S. A. Trushin, K. Kosma, W. Fu, and W. E. Schmid, Chem. Phys. 347, 309 (2008). 10.1016/j.chemphys.2007.09.057
8. D. Polli, P. Altoe, O. Weingart, K. M. Spillane, C. Manzoni, D. Brida, G. Tomasello, G. Orlandi, P. Kukura, R. A. Mathies, M. Garavelli, and G. Cerullo, Nature (London) 467, 440 (2010). 10.1038/nature09346
9. A. Moglich, X. Yiang, R. A. Ayers, and K. Moffat, Ann. Rev. Plant Biol. 61, 21 (2010). 10.1146/annurev-arplant-042809-112259
10. R. W. Schoenlein, L. A. Peteanu, R. A. Mathies, and C. V. Shank, Science 254, 412 (1991). 10.1126/science.1925597
11. P. G. Wilkinson and R. S. Mulliken, J. Chem Phys. 23, 1895 (1955). 10.1063/1.1740601
12. A. J. Merer and R. S. Mulliken, Chem. Rev. 69, 639 (1969). 10.1021/cr60261a003
13. P. A. Snyder, S. Atanasova, and R. W. C. Hansen, J. Phys. Chem. A 108, 4194 (2004). 10.1021/jp030837r
14. M. Ben-Nun, J. Quenneville, and T. J. Martinez, J. Phys. Chem. A 104, 5161 (2000). 10.1021/jp994174i
15. B. G. Levine, J. D. Coe, and T. J. Martinez, J. Phys. Chem. B 112, 405 (2008). 10.1021/jp0761618 (Pubitemid 351184614)
16. M. Barbatti, M. Ruckenbauer, and H. Lischka, J. Chem. Phys. 122 (2005). 10.1063/1.1888573 (Pubitemid 40665971)
17. M. Barbatti, J. Paier, and H. Lischka, J. Chem. Phys. 121, 11614 (2004). 10.1063/1.1807378 (Pubitemid 40044264)
18. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Chem. Phys. Lett. 401, 276 (2005). 10.1016/j.cplett.2004.11.069
19. R. Krawczyk, J. Chem. Phys. 119, 1397 (2003). 10.1063/1.1580092
20. A. Viel, R. Krawczyk, U. Manthe, and W. Domcke, J. Chem. Phys. 120, 11000 (2004). 10.1063/1.1740696
21. Although these are qualitatively different molecular geometries, they may in fact be part of the same intersection seam. In other words, it may be possible to distort the geometry from twisted-pyramidalized intersection geometries to ethylidene intersection geometries while maintaining the S0S1 electronic degeneracy.
22. J. J. Lin, D. W. Hwang, Y. T. Lee, and X. M. Yang, J. Chem. Phys. 109, 2979 (1998). 10.1063/1.476888 (Pubitemid 128678193)
23. J. J. Lin, C. C. Wang, Y. T. Lee, and X. M. Yang, J. Chem. Phys. 113, 9668 (2000). 10.1063/1.1321044 (Pubitemid 32085145)
24. S. H. Lee, Y. T. Lee, and X. M. Yang, J. Chem. Phys. 120, 10983 (2004). 10.1063/1.1740711
25. S. H. Lee, Y. C. Lee, and Y. T. Lee, J. Phys. Chem. A 110, 2337 (2006). 10.1021/jp054414w
26. K. Kosma, S. A. Trushin, W. Fuss, and W. E. Schmid, J. Phys. Chem. A 112, 7514 (2008). 10.1021/jp803548c
27. V. Stert, H. Lippert, H. H. Ritze, and W. Radloff, Chem. Phys. Lett. 388, 144 (2004). 10.1016/j.cplett.2004.02.077
28. J. M. Mestdagh, J. P. Visticot, M. Elhanine, and B. Soep, J. Chem. Phys. 113, 237 (2000). 10.1063/1.481790
29. A. Peralta Conde, J. Kruse, O. Faucher, P. Tzallas, E. P. Benis, and D. Charalambidis, Phys. Rev. A 79, 061405 (2009). 10.1103/PhysRevA.79.061405
30. H. Tao, T. K. Allison, T. W. Wright, A. M. Stooke, C. Khurmi, J. van Tilborg, Y. Liu, R. W. Falcone, A. Belkacem, and T. J. Martinez, J. Chem. Phys. 134, 244306 (2011). 10.1063/1.3604007
31. T. K. Allison, T. W. Wright, A. M. Stooke, C. Khurmi, J. van Tilborg, Y. Liu, R. W. Falcone, and A. Belkacem, Opt. Lett. 35, 3664 (2010). 10.1364/OL.35.003664
32. T. K. Allison, PhD dissertation, University of California, 2010.
33. E. J. Takahashi, H. Hasegawa, Y. Nabekawa, and K. Midorikawa, Opt. Lett. 29, 507 (2004). 10.1364/OL.29.000507
34. T. K. Allison, J. van Tilborg, T. W. Wright, M. P. Hertlein, R. W. Falcone, and A. Belkacem, Opt. Exp. 17, 8941 (2009). 10.1364/OE.17.008941
35. H. Tao, B. G. Levine, and T. J. Martinez, J. Phys. Chem. A 113, 13656 (2009). 10.1021/jp9063565
36. E. J. Heller, J. Chem. Phys. 75, 2923 (1981). 10.1063/1.442382
37. See supplementary material at http://dx.doi.org/10.1063/1.3697760 E-JCPSA6-136-032213 for details of the connectivity matrix method used to assign fragment channels, verification of the insensitivity of the results to the parameter used in determining the connectivity matrix, representative geometries and connectivity matrices for fragment channels, details for the estimates of ion collection efficiencies, detailed breakdowns of the photionization fragments according to the cation state which is initially populated, and some representative cation potential energy curves.
38. Photoionization probabilities were generated for several of the XUV harmonics and the results were insensitive to the precise photon energy used in the range 17-23 eV.
39. This is justified because we do not calculate any angle-resolved quantities here, e.g., photoelectron angular distributions.
40. T. Ibuki, G. Cooper, and C. E. Brion, Chem. Phys. 129, 295 (1989). 10.1016/0301-0104(89)85002-5
41. R. A. Mackie, S. W. J. Scully, A. M. Sands, R. Browning, K. F. Dunn, and C. J. Latimer, Int. J. Mass Spectrosc. 223-224, 67 (2003). 10.1016/S1387- 3806(02)00781-9
42. The index i here is used as a multi-index, representing all of the TBFs of the neutral molecule, irrespective of elecronic state or which initial TBF it is associated with.
43. We assume the photoionization corresponds to a vertical transition, so the initial conditions for propagation on the cation state are those of the parent TBF at the time of ionization.
44. T. H. Cormen, C. E. Leiserson, R. L. Rivest, and C. Stein, Introduction to Algorithms (MIT Press, Cambridge, 2001).
45. B. Efron and R. J. Tibshirani, An Introduction to the Bootstrap (CRC, Boca Raton, 1994).
46. G. Cooper, T. Ibuki, Y. Iida, and C. E. Brion, Chem. Phys. 125, 307 (1988). 10.1016/0301-0104(88)87085-X
47. H. Okabe and J. R. McNesby, J. Chem Phys. 36 (1962). 10.1063/1.1732578
48. E. M. Evleth and A. Sevin, J. Am. Chem. Soc. 103, 7414 (1981). 10.1021/ja00415a003
49. L. Yao, A. M. Mebel, H. F. Lu, H. J. Neusser, and S. H. Lin, J. Phys. Chem. A 111, 6722 (2007). 10.1021/jp069012i (Pubitemid 47209967)
50. A. H. H. Chang, A. M. Mebel, X. M. Yang, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 109, 2748 (1998). 10.1063/1.476877 (Pubitemid 128678168)
51. J. van Tilborg, T. K. Allison, T. W. Wright, M. P. Hertlein, R. W. Falcone, Y. Liu, H. Merdji, and A. Belkacem, J. Phys. B 42, 081002 (2009). 10.1088/0953-4075/42/8/081002
52. B. G. Levine, J. D. Coe, A. M. Virshup, and T. J. Martinez, Chem. Phys. 347, 3 (2008). 10.1016/j.chemphys.2008.01.014
53. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996). 10.1016/0263-7855(96)00018-5 (Pubitemid 26152973)