The photodynamics of ethylene: A surface-hopping study on structural aspects

Journal of Chemical Physics

Volumn 122, Issue 17, 2005, Pages

  Barbatti, M ^a   Ruckenbauer, M ^a   Lischka, H ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; HARMONIC ANALYSIS; LIGHT POLARIZATION; MOLECULAR DYNAMICS; OSCILLATIONS; PHOTOCHEMICAL REACTIONS; PROBABILITY; REACTION KINETICS;

CYCLOHEXENE; ELECTRONIC ENERGIES; EXCITATION ENERGY; QUANTUM HARMONIC OSCILLATORS;

ETHYLENE;

EID: 18744404547     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1888573     Document Type: Article

References (63)

1. P. G. Wilkinson and R. S. Mulliken, J. Chem. Phys. 23, 1895 (1967).
2. C. Petrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 76, 3655 (1982).
3. V. Bonačić-Koutecký, P. Bruckmann, P. Hilberty, J. Koutecký, C. Leforestier, and L. Salem, Angew. Chem., Int. Ed. Engl. 14, 575 (1975).
4. A. J. Merer and R. S. Mulliken, Chem. Rev. (Washington, D.C.) 69, 639 (1969).
5. M. Persico, J. Am. Chem. Soc. 102, 7839 (1980).
6. M. Persico and V. Bonačić-Koutecký, J. Chem. Phys. 76, 6018 (1982).
7. P. Farmanara, V. Stert, and W. Radloff, Chem. Phys. Lett. 288, 518 (1998).
8. J. M. Mestagh, J. P. Visticot, M. Elhanine, and B. Soep, J. Chem. Phys. 113, 237 (2000).
9. P. Farmanara, O. Steinkellner, M. T. Wick, M. Wittmann, G. Korn, V. Stert, and W. Radloff, J. Chem. Phys. 111, 6264 (1999).
10. V. Stert, H. Lippert, H.-H. Ritze, and W. Radloff, Chem. Phys. Lett. 388, 144 (2004).
11. I. Ohmine, J. Chem. Phys. 83, 2348 (1985).
12. M. Barbatti, J. Paier, and H. Lischka, J. Chem. Phys. 121, 11614 (2004).
13. L. Freund and M. Klessinger, Int. J. Quantum Chem. 70, 1023 (1998).
14. M. Ben-Nun and T. J. Martínez, Chem. Phys. Lett. 298, 57 (1998).
15. M. Ben-Nun and T. J. Martínez, Chem. Phys. 259, 237 (2000).
16. A. Toniolo, M. Ben-Nun, and T. J. Martínez, J. Phys. Chem. A 106, 4679 (2002).
17. E. M. Evleth and A. Sevin, J. Am. Chem. Soc. 103, 7414 (1981).
18. S. Wilsey and K. N. Houk, J. Am. Chem. Soc. 124, 11182 (2002), supporting information, pp. 16-17.
19. T. Laino and D. Passerone, Chem. Phys. Lett. 389, 1 (2004).
20. G. G. Balint-Kurti, D. G. Truhlar, T. J. Martinez, Faraday Discuss. 127, 81 (2004).
21. J. Quenneville and T. J. Martínez, J. Phys. Chem. A 107, 829 (2003).
22. G. Granucci, M. Persico, and A. Toniolo, J. Chem. Phys. 114, 10608 (2001).
23. M. Ben-Nun, J. Quenneville, and T. J. Martínez, J. Phys. Chem. A 104, 5161 (2000).
24. J. J. Lin, C. C. Wang, Y. T. Lee, and X. Yang, J. Chem. Phys. 113, 9668 (2000).
25. A. H. H. Chang, A. M. Mebel, X.-M. Yang, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 109, 2748 (1998).
26. J. O'Reilly, S. Douin, S. Boý, N. Shafizadeh, and D. Gauyacq, J. Chem. Phys. 119, 820 (2003).
27. M. Ben-Nun and T. J. Martínez, J. Phys. Chem. A 103, 10517 (1999).
28. K. K. Baeck and T. J. Martínez, Chem. Phys. Lett. 375, 299 (2003).
29. A. Viel, R. P. Krawczyk, U. Manthe, and W. Domcke, Angew. Chem., Int. Ed. 42, 3434 (2003).
30. A. Viel, R. P. Krawczyk, U. Manthe, and W. Domcke, J. Chem. Phys. 120, 11000 (2004).
31. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Chem. Phys. Lett. 401, 276 (2005).
32. A. Toniolo, A. L. Thompson, and T. J. Martínez, Chem. Phys. 304, 133 (2004).
33. C. Ciminelli, G. Granucci, and M. Persico, Chem.-Eur. J. 10, 2327 (2004).
34. A. Peña-Gallego, E. Martínez-Núñez, and S. A. Vázquez, Chem. Phys. Lett. 353, 418 (2002).
35. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
36. A. W. Jasper and D. G. Truhlar, J. Chem. Phys. 122, 044101 (2005).
37. D. R. Armstrong, R. Fortune, and P. G. Perkins, J. Chem. Soc., Faraday Trans. 2 68, 1839 (1972).
38. G. Granucci and A. Toniolo, Chem. Phys. Lett. 325, 79 (2000).
39. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
40. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
41. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
42. R. Shepard, Int. J. Quantum Chem. 31, 33 (1987).
43. R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys. 96, 2085 (1992).
44. R. Shepard, in Modern Electronic Structure Theory Part I, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), p. 345.
45. H. Lischka, M. Dallos, and R. Shepard, Mol. Phys. 100, 1647 (2002).
46. H. Lischka, M. Dallos, P. G. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. 120, 7322 (2004).
47. M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, and P. G. Szalay, J. Chem. Phys. 120, 7330 (2004).
48. J. J. P. Stewart, MOPAC2000, Fujitsu Limited, Tokio (Japan) 1999.
49. R. Shepard, I. Shavitt, R. M. Pitzer, Int. J. Quantum Chem., Quantum Chem. Symp. 22, 149 (1988).
50. H. Lischka, R. Shepard, R. M. Pitzer, Phys. Chem. Chem. Phys. 3, 664 (2001).
51. H. Lischka, R. Shepard, I. Shavitt, COLUMBUS, an ab initio electronic structure program, release 5.9, 2004.
52. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, DALTON, an ab initio electronic structure program, Release 1.0, 1997.
53. R. J. Buenker, V. Bonačić-Koutecký, and L. Pogliani, J. Chem. Phys. 73, 1836 (1980).
54. R. P. Krawczyk, A. Viel, U. Manthe, and W. Domcke, J. Chem. Phys. 119, 1397 (2003).
55. G. A. Worth, P. Hunt and M. A. Robb, J. Phys. Chem. A 107, 621 (2003).
56. M. A. Robb, M. Garavelli, M. Olivucci, and F. Bernardi, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley-VCH, New York, 2000), Vol. 15, p. 87.
57. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991).
58. D. R. Yarkony, J. Chem. Phys. 114, 2601 (2001).
59. W. Domcke, in Conical Intersections, Advanced Series in Physical Chemistry Vol. 15, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004), p. 395.
60. S. Satyapal, G. W. Johnston, R. Bersohn, and I. Oref, J. Chem. Phys. 93, 6398 (1990).
61. A. H. H. Chang, A. M. Mebel, X.-M. Yang, S. H. Lin, and Y. T. Lee, Chem. Phys. Lett. 287, 301 (1998).
62. A. H. H. Chang, D. W. Hwang, X.-M. Yang, A. M. Mebel, S. H. Lin, and Y. T. Lee, J. Chem. Phys. 110, 10810 (1999).
63. E. Martínez-Núñez, A. Fernández-Ramos, A. Peña-Gallego, and S. A. Vázquez, Chem. Phys. Lett. 369, 1 (2003).