Detailed mechanism of trans-cis photoisomerization of azobenzene studied by semiclassical dynamics simulation

Molecular Physics

Volumn 107, Issue 2, 2009, Pages 181-190

  Dou, Yusheng ^a,b   Hu, Yun ^a   Yuan, Shuai ^a,c   Wu, Weifeng ^a   Tang, Hong ^a  

^a CHONGQING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^b NICHOLLS STATE UNIVERSITY   (United States)

^c NORTHWEST UNIVERSITY   (China)

Author keywords

Ab initio; Computational; Electronic structure; Quantum chemistry

Indexed keywords

AB INITIO; BOND ANGLE; COMPUTATIONAL; DYNAMICS SIMULATION; REACTION PATHS; SEMICLASSICAL DYNAMICS; SIMULATION RESULT;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ISOMERIZATION; LASER EXCITATION; PULSED LASER APPLICATIONS; QUANTUM THEORY;

ROTATION;

EID: 67651208721     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902769497     Document Type: Article

References (48)

1. T. Ikeda and O. Tsutsumi, Science 268, 1873 (1995).
2. A.N. Shipway and I. Willner, Acc. Chem. Res. 34, 421 (2001).
3. Z.F. Liu, K. Hashimoto, and K. Fujishima, Nature 347, 658 (1990).
4. T. Hugel, N.B. Holland, A. Cattani, L. Moroder, M. Seitz, and H.E. Gaub, Science 296, 1103 (2002).
5. H. Rau, in Photochromism, Molecules and System, edited by H. Durr and H. Bouas-Laurent (Elsevier, Amsterdam, 1990), Vol. 1, Chapt. 4, pp. 165-192, and references therein.
6. N. Siampiringue, G. Guyot, P. Bortolus, and S. Mouti, J. Photochem. 37, 185 (1987).
7. P. Bortolus and S. Monti, J. Phys. Chem. 83, 648 (1979).
8. H. Rau and E. Lueddecke, J. Am. Chem. Soc. 104, 1616 (1982).
9. T. Schultz, J. Quenneville, B. Levine, A. Toniolo, T.J. Martinez, S. Lochbrunner, M. Schmitt, J.P. Shaffer, M.Z. Zgierski, and A. Stolow, J. Am. Chem. Soc. 125, 8098 (2003).
10. N.Tamai andH.Miyasaka, Chem. Rev. 100, 1875 (2000).
11. T. Nägele, R. Hoche, W. Zinth, and J. Wachtveitl, Chem. Phys. Lett. 272, 489 (1997).
12. I. Lednev, T.Q. Ye, P. Matousek, M. Townie, P. Foggi, F. Neuwahl, S. Umapathy, R. Hester, and J.N. Moore, Chem. Phys. Lett. 290, 68 (1998).
13. I.K. Lednev, T.-Q. Ye, L.C. Abbott, R.E. Hester, and J.N. Moore, J. Phys. Chem. A 102, 9161 (1998).
14. Y. Hirose, H. Yui, and T. Sawada, J. Phys. Chem. A 106, 3067 (2002).
15. I. Lednev, T.Q. Ye, R. Hester, and J. Moore, J. Phys. Chem. 100, 13338 (1996).
16. L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran, and M. Marco Garavelli, Theor. Chem. Acc. 111, 363 (2004).
17. T. Ishikawa, T. Noro, and T. Shoda, J. Chem. Phys. 115, 7503 (2001).
18. A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi, J. Am. Chem. Soc. 126, 3234 (2004).
19. C.W. Chang, Y.-C. Lu, T.-T. Wang, and E.W.-G. Diau, J. Am. Chem. Soc. 126, 3234 (2004).
20. Y. Dou, B.R. Torralva, and R.E. Allen, J. Mod. Opt. 50, 2615 (2003).
21. Y. Dou, B.R. Torralva, and R.E. Allen, Chem. Phys. Lett. 392, 352 (2004).
22. M. Graf and P. Vogl, Phys. Rev. B 51, 4940; see also T.B. Boykin, R.C. Bowen and G. Klimeck, Phys. Rev. B 63, 245314 (2001) (1995).
23. D. Porezag, Th. Frauenheim, Th. Kohler, D. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995).
24. B.R. Torralva, T.A. Niehaus, M. Elstner, S. Suhai, Th. Frauenheim, and R.E. Allen, Phys. Rev. 64, 153105 (2001).
25. Y. Dou, Y. Lei, A. Li, Z. Wen, B.R. Torralva, G.V. Lo, and R.E. Allen, J. Phys. Chem. A 111, 1133 (2007).
26. Y. Dou and R.E. Allen, J. Chem. Phys. 19, 10658 (2003).
27. R.E. Allen, T. Dumitrica, and B.R. Torralva, in Ultrafast Physical Processes in Semiconductors, edited by K.T. Tsen (Academic Press, New York, 2001), Chap. 7.
28. M. Born and J.R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927).
29. M.Born andK. Huang, The Dynamical Theory ofCrystal Lattices (Oxford University Press, London, 1954).
30. E. Teller, J. Phys. Chem. 41, 109 (1937).
31. W. Domcke, D. Yarkony, and H. Köppel, Conical Intersections: Electronic Structure, Dynamics, and Spectroscopy (World Scientific, Singapore, 2004).
32. M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections (Wiley Interscience, Hoboken, 2006).
33. M.J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M.A. Robb, and T. Vreven, J. Phys. Chem. A 101, 3841 (1997).
34. B.G. Levine and T.J. Martínez, Annu. Rev. Phys. Chem. 58, 613 (2007).
35. A. Toniolo, B. Levine, A.L. Thompson, J. Quenneville, M. Ben-Nun, J. Owens, S. Olsen, L. Manohar, and T.J. Martinez, in Computational Methods in Organic Photochemistry, edited by A. Kutateladze (Marcel-Dekker, New York, 2005).
36. P. Cattaneo and M. Persico, Phys. Chem. Chem. Phys. 1, 479 (1999).
37. T. Ishikawa, T. Noro, and T. Shoda, J. Chem. Phys. 115, 7503 (2001).
38. M.L. Tiago, S. Ismail-Beigi, and S.G. Louie, J. Chem. Phys. 122, 094311-1 (2005).
39. C. Ciminelli, G. Granucci, and M. Persico, Chem. Eur. J. 10, 2327 (2004).
40. Note that the characters of the HOMO and HOMO-1 are switched at 30 fs.
41. T. Ishikawa, T. Noro, and T. Shoda, J. Chem. Phys. 115, 7503 (2001).
42. A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi, J. Am. Chem. Soc. 126, 3234 (2004).
43. E.W.G. Diau, J. Phys. Chem. A 108, 950 (2004).
44. A. Toniolo, C. Ciminelli, M. Persico, and T.J. Martínez, J. Chem. Phys 123, 234308-1 (2005).
45. C.R. Crecca and A.E. Roitberg, J. Phys. Chem. A 110, 8188 (2006).
46. H.S. Satzger, C. Root, and M. Braun, J. Phys. Chem. A 108, 6265 (2004).
47. Conti Irene, Garavelli Marco, and Orlandi Giorgio, J. Am. Chem. Soc. 130, 5216 (2008).
48. T. Fujino, S. Arzhantsev, and Yu. Tahara, J. Phys. Chem. A 105, 8123 (2001).