Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions

Journal of Chemical Physics

Volumn 119, Issue 22, 2003, Pages 11585-11590

  Nonnenberg, Christel ^a   Grimm, Stephan ^a   Frank, Irmgard ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BUTADIENE; COMPUTATIONAL METHODS; COMPUTER SIMULATION; GROUND STATE; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULES; PHOTOCHEMICAL REACTIONS; POLYOLEFINS; QUANTUM THEORY;

CIS TRANS ISOMERIZATION; EXCIMERS; MOLECULAR DYNAMICS SIMULATIONS; RESTRICTED OPEN SHELL KOHN SHAM THEORY; RYDBERG STATES;

ELECTRON TRANSITIONS;

EID: 0347051644     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1623743     Document Type: Article

References (61)

1. B.S. Hudson and B.E. Kohler Chem. Phys. Lett. 14, 299 (1972).
2. R.R. Chadwick, D.P. Gerrity, and B.S. Hudson, Chem. Phys. Lett. 115, 24 (1985).
3. R.R. Chadwick, M.Z. Zgierski, and B.S. Hudson, J. Chem. Phys. 95, 7204 (1991).
4. V. Vaida, R.E. Turner, J.L. Casey and S.D. Colson, Chem. Phys. Lett. 54, 25 (1978).
5. J.P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980).
6. J.P. Doering and R. McDiarmid, J. Chem. Phys. 75, 2477 (1981).
7. R. McDiarmid and J.P. Doering, Chem. Phys. Lett. 88, 602 (1982).
8. R. Srinivasan, J. Am. Chem. Soc. 84, 4141 (1962).
9. R. Srinivasan, J. Am. Chem. Soc. 90, 4498 (1968).
10. R. Srinivasan and S. Boue, J. Am. Chem. Soc. 93, 550 (1971).
11. P. Vanderlinden and S. Boue, J. Chem. Soc., Chem. Commun. 1975, 932.
12. M. Squillacote and T.C. Semple, J. Am. Chem. Soc. 112, 5546 (1990).
13. W. Fuß, W.E. Schmid, and S.A. Trushin, Chem. Phys. Lett. 342, 91 (2001).
14. F. Assenmacher, M. Gutmann, G. Hohlneicher, V. Stert, and W. Radloff, Phys. Chem. Chem. Phys. 3, 2981 (2001).
15. M. Citroni, M. Ceppatelli, R. Bini, and V. Schettino, Science 295, 2058 (2002).
16. R.J. de Kock, N.G. Minaard, and E. Havinga, Recl. Trav. Chim. Pays-Bas 79, 922 (1960).
17. K.J. Crowley, J. Org. Chem. 33, 3679 (1968).
18. W.G. Dauben, J. Rabinowitz, N.D. Vietmeyer, and P.H. Wendschuh, J. Am. Chem. Soc. 94, 4285 (1972).
19. W.G. Dauben, M.S. Kellog, J.I. Seeman, N.D. Vietmeyer, and P.H. Wendschuh, Pure Appl. Chem. 33, 197 (1973).
20. H.J.C. Jacobs and E. Havinga, Adv. Photochem. 11, 305 (1979).
21. P.J. Reid, M.K. Lawless, S.D. Wickham, and R.A. Mathies, J. Phys. Chem. 98, 5597 (1994).
22. S. Pullen, L.A. Walker II, B. Donovan, and R.J. Sension, Chem. Phys. Lett. 242, 415 (1995).
23. W. Fuß, T. Schikarski, W.E. Schmid, S. Trushin, and K.L. Kompa, Chem. Phys. Lett. 262, 675 (1996).
24. S.A. Trushin, W. Fuß, W.E. Schikarski, W.E. Schmid, and K.L. Kompa, J. Chem. Phys. 106, 9386 (1997).
25. W. Fuß, W.E. Schmid, and S.A. Trushin, J. Chem. Phys. 112, 8347 (2000).
26. M.K. Lawless, S.D. Wickham, and R.A. Mathies, Acc. Chem. Res. 28, 493 (1995).
27. M.O. Trulson, G.D. Dollinger, and R.A. Mathies, J. Am. Chem. Soc. 109, 586 (1987)
28. M.O. Trulson, G.D. Dollinger, and R.A. Mathies, J. Chem. Phys. 90, 4274 (1989).
29. P. Celani, F. Bernardi, M. Olivucci, and M.A. Robb, J. Chem. Phys. 102, 5733 (1995).
30. M. Garavelli, B. Frabboni, M. Fato, P. Celani, F. Bernardi, M.A. Robb and M. Olivucci, J. Am. Chem. Soc. 121, 1537 (1999).
31. M. Garavelli, F. Ruggeri, F. Ogliaro, M.J. Bearpark, F. Bernardi, M. Olivucci, and M.A. Robb, J. Comput. Chem. 24, 1357 (2003).
32. S. Klein, M.J. Bearpark, B.R. Smith, M.A. Robb, M. Olivucci, and F. Bernardi, Chem. Phys. Lett. 292, 259 (1998).
33. F. Bernardi, M. Olivucci, and M.A. Robb, Chem. Soc. Rev. 25, 321 (1996).
34. D.S. Ruiz, A. Cembran, M. Garavelli, M. Olivucci, and W. Fuß, Photochem. Photobiol. 76, 622 (2002).
35. P. Strodel and P. Tavan, J. Chem. Phys. 117, 4677 (2002).
36. S. Shih, R.J. Buenker, and S.D. Peyerimhoff, Chem. Phys. Lett. 16, 244 (1972).
37. L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B.O. Roos, J. Chem. Phys. 98, 3151 (1993).
38. V. Bonaĉić-Koutecký, M. Persico, D. Döhnert, and A. Sevin, J. Am. Chem. Soc. 104, 6900 (1982).
39. P.G. Szalay, A. Karpfen, and H. Lischka, Chem. Phys. 130, 219 (1989).
40. B. Ostojić and W. Domcke, Chem. Phys. 269, 1 (2001).
41. M. Olivucci, I.N. Ragazos, F. Bernardi, and M.A. Robb, J. Am. Chem. Soc. 115, 3710 (1993).
42. R.P. Krawczyk, K. Malsch, G. Hohlneicher, R.C. Gillen, and W. Domcke. Chem. Phys. Lett. 320, 535 (2000).
43. M. Garavelli, F. Bernardi, M. Olivucci, M.J. Bearpak, S. Klein, and M.A. Robb, J. Phys. Chem. 105, 11496 (2001).
44. M. Ito and J. Ohmine, J. Chem. Phys. 106, 3159 (1997).
45. M. Ben-Nun and T.J. Martinez, J. Am. Chem. Soc. 122, 6299 (2000).
46. R.B. Woodward and R. Hoffmann, Angew. Chem., Int. Ed. Engl. 8, 781 (1969).
47. M.J. Bearpark, M. Deumal, M.A. Robb, T. Vreven, N. Yamamoto, M. Olivucci and F. Bernardi, J. Am. Chem. Soc. 119, 709 (1997).
48. A. Hofmann and R. de Vivie-Riedle, J. Chem. Phys. 112, 5054 (2000).
49. M. Garavelli, C.S. Page, P. Celani, M. Olivucci, W.E. Schmid, S.A. Trushin, and W. Fuß, J. Phys. Chem. 105, 4458 (2001).
50. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
51. S. Boue, D. Rondelez, and P. Vanderlinden, Excited States in Organic Chemistry and Biochemistry, edited by B. Pullman and N. Goldblum (Reidel, Dordrecht, Holland, 1977), p. 199.
52. W.G. Dauben, E.L. McInnis, and D.M. Michno, Rearrangements in Ground and Excited States (Academic, New York, 1980), Vol. 3, pp. 91-129.
53. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
54. D. Marx and J. Hutter, Modern Methods and Algorithms of Quantum Chemistry, NIC Series, edited by J. Grotendorst (Forschungszentrum Jülich, 2000), Vol. 1, pp. 301-449.
55. CPMD, J. Hutter et al., Copyright IBM Zurich Research Laboratory and MPI für Festkörperforschung 1995-2001.
56. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
57. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
58. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
59. S. Goedecker and C.J. Umrigar, Phys. Rev. A 55, 1765 (1997).
60. Movies of the simulations can be found on our webpage: http://www.cup.uni-muenchen.de/pc/frank
61. Figure created with gOpenMol [L. Laaksonen, J. Mol. Graphics 10, 33 (1992); D.L. Bergman, L. Laaksonen, and A. Laaksonen, J. Mol. Graphics Modell. 15 301 (1997)].