The Role of the Low-Lying \(n\pi ^*\) States on the Photophysics of Pyrazine

Chapter
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Abstract

In this chapter, the theoretical tools introduced in Chaps.  2 and  4 are applied to the study of the non-adiabatic relaxation dynamics of pyrazine after ultraviolet (UV) excitation.

Keywords

Transition Dipole Moment Vertical Excitation Energy Bright State Ground State Equilibrium Geometry Quick Algorithm 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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References

  1. 1.
    M. Sala, B. Lasorne, F. Gatti, S. Guérin, Phys. Chem. Chem. Phys. 16, 15957 (2014)CrossRefGoogle Scholar
  2. 2.
    I. Yamazaki, T. Murao, T. Yamanaka, K. Yoshihara, Faraday Discuss. Chem. Soc. 75, 395 (1983)CrossRefGoogle Scholar
  3. 3.
    A. Bolovinos, P. Tsekeris, J. Philips, E. Pantos, G. Anditsopoulos, J. Mol. Spectrosc. 103, 240 (1984)CrossRefGoogle Scholar
  4. 4.
    J. Kommandeur, W.A. Majewski, W.L. Meerts, D.W. Pratt, Annu. Rev. Phys. Chem. 38, 433 (1987)CrossRefGoogle Scholar
  5. 5.
    K.K. Innes, I.G. Ross, W.R. Moomaw, J. Mol. Spectrosc. 132, 492 (1988)CrossRefGoogle Scholar
  6. 6.
    Y. Okuzawa, M. Fujii, M. Ito, Chem. Phys. Lett. 171, 341 (1990)CrossRefGoogle Scholar
  7. 7.
    I.C. Walker, M.H. Palmer, Chem. Phys. 153, 169 (1991)CrossRefGoogle Scholar
  8. 8.
    M. Stener, P. Decleva, D.M.P. Holland, D.A. Shaw, J. Phys. B: At. Mol. Opt. Phys. 44, 075203 (2011)CrossRefGoogle Scholar
  9. 9.
    L. Wang, H. Kohguchi, T. Suzuki, Faraday Discuss. 113, 37 (1999)CrossRefGoogle Scholar
  10. 10.
    V. Stert, P. Farmanara, W. Radloff, J. Chem. Phys. 112, 4460 (2000)CrossRefGoogle Scholar
  11. 11.
    T. Horio, T. Fuji, Y.-I. Suzuki, T. Suzuki, J. Am. Chem. Soc. 131, 10392 (2009)CrossRefGoogle Scholar
  12. 12.
    Y.-I. Suzuki, T. Fuji, T. Horio, T. Suzuki, J. Chem. Phys. 132, 174302 (2010)CrossRefGoogle Scholar
  13. 13.
    R. Schneider, W. Domcke, Chem. Phys. Lett. 150, 235 (1988)CrossRefGoogle Scholar
  14. 14.
    R. Schneider, W. Domcke, Chem. Phys. Lett. 159, 61 (1989)CrossRefGoogle Scholar
  15. 15.
    U. Manthe, H. Köppel, J. Chem. Phys. 93, 1658 (1990)CrossRefGoogle Scholar
  16. 16.
    R. Seidner, G. Stock, A.L. Sobolewski, W. Domcke, J. Chem. Phys. 96, 5298 (1991)CrossRefGoogle Scholar
  17. 17.
    C. Woywod, W. Domcke, A.L. Sobolewski, H.-J. Werner, J. Chem. Phys. 100, 1400 (1994)CrossRefGoogle Scholar
  18. 18.
    G. Stock, R. Schneider, W. Domcke, J. Chem. Phys. 90, 7184 (1989)CrossRefGoogle Scholar
  19. 19.
    G. Stock, W. Domcke, J. Opt. Soc. Am. B 7, 1970 (1990)CrossRefGoogle Scholar
  20. 20.
    G. Stock, W. Domcke, Phys. Rev. A 45, 3032 (1992)CrossRefGoogle Scholar
  21. 21.
    M. Seel, W. Domcke, J. Chem. Phys. 95, 7806 (1991)CrossRefGoogle Scholar
  22. 22.
    G. Stock, W. Domcke, J. Chem. Phys. 93, 5496 (1990)CrossRefGoogle Scholar
  23. 23.
    G. Stock, C. Woywod, W. Domcke, T. Swinney, B.H. Hudson, J. Chem. Phys. 103, 6851 (1995)CrossRefGoogle Scholar
  24. 24.
    G.A. Worth, H.-D. Meyer, L.S. Cederbaum, J. Chem. Phys. 105, 4412 (1996)CrossRefGoogle Scholar
  25. 25.
    G.A. Worth, H.-D. Meyer, L.S. Cederbaum, J. Chem. Phys. 109, 3518 (1998)CrossRefGoogle Scholar
  26. 26.
    G.A. Worth, H.-D. Meyer, L.S. Cederbaum, Chem. Phys. Lett. 299, 451 (1999)CrossRefGoogle Scholar
  27. 27.
    A. Raab, G.A. Worth, H.-D. Meyer, L.S. Cederbaum, J. Chem. Phys. 110, 936 (1999)CrossRefGoogle Scholar
  28. 28.
    M. Thoss, W.H. Miller, G. Stock, J. Chem. Phys. 112, 10282 (2000)CrossRefGoogle Scholar
  29. 29.
    M. Santer, U. Manthe, G. Stock, J. Chem. Phys. 114, 2001 (2001)CrossRefGoogle Scholar
  30. 30.
    K. Ando, M. Santer, J. Chem. Phys. 118, 10399 (2003)CrossRefGoogle Scholar
  31. 31.
    R. Borrelli, A. Peluso, J. Chem. Phys. 119, 8437 (2003)CrossRefGoogle Scholar
  32. 32.
    D.V. Shalashilin, M.S. Child, J. Chem. Phys. 121, 3563 (2004)CrossRefGoogle Scholar
  33. 33.
    P. Puzari, R.S. Swathi, B. Sarkar, S. Adhikari, J. Chem. Phys. 123, 134317 (2005)CrossRefGoogle Scholar
  34. 34.
    P.S. Christopher, M. Shapiro, P. Brumer, J. Chem. Phys. 124, 184107 (2006)CrossRefGoogle Scholar
  35. 35.
    P. Puzari, B. Sarkar, S. Adhikari, J. Chem. Phys. 125, 194316 (2006)CrossRefGoogle Scholar
  36. 36.
    X. Chen, V.S. Batista, J. Chem. Phys. 125, 124313 (2006)CrossRefGoogle Scholar
  37. 37.
    I. Burghardt, K. Giri, G.A. Worth, J. Chem. Phys. 129, 174104 (2008)CrossRefGoogle Scholar
  38. 38.
    C. Lasser, T. Swart, J. Chem. Phys. 129, 034302 (2008)CrossRefGoogle Scholar
  39. 39.
    U. Werner, R. Mitrić, T. Suzuki, V. Bonacić-Koutecký, Chem. Phys. 349, 319 (2008)CrossRefGoogle Scholar
  40. 40.
    D.V. Shalashilin, J. Chem. Phys. 132, 244111 (2010)CrossRefGoogle Scholar
  41. 41.
    G. Tomasello, A. Humeniuk, R. Mitrić, J. Phys. Chem. A 118, 8437 (2014)CrossRefGoogle Scholar
  42. 42.
    W.R. Wadt, W.A. Goddard III, T.H. Dunning Jr, J. Chem. Phys. 65, 438 (1976)CrossRefGoogle Scholar
  43. 43.
    M.P. Fülscher, K. Andersson, B.O. Roos, J. Phys. Chem. 96, 9204 (1992)CrossRefGoogle Scholar
  44. 44.
    M.P. Fülscher, B.O. Roos, Theor. Chim. Acta 87, 403 (1994)CrossRefGoogle Scholar
  45. 45.
    J.E. Delbene, J.D. Watts, R.J.J. Bartlett, J. Chem. Phys. 106, 6051 (1997)CrossRefGoogle Scholar
  46. 46.
    P. Weber, J.R. Reimers, J. Phys. Chem. A 103, 9821 (1999)CrossRefGoogle Scholar
  47. 47.
    P. Weber, J.R. Reimers, J. Phys. Chem. A 103, 9830 (1999)CrossRefGoogle Scholar
  48. 48.
    Y. Li, J. Wan, X. Xu, J. Comp. Chem. 28, 1658 (2007)CrossRefGoogle Scholar
  49. 49.
    C. Woywod, A. Papp, G.J. Halász, A. Vibók, Theor. Chem. Acc. 125, 521 (2010)CrossRefGoogle Scholar
  50. 50.
    M. Schreiber, M.R. Silva-Junior, S.P.A. Sauer, W. Thiel, J. Chem. Phys. 128, 134110 (2008)CrossRefGoogle Scholar
  51. 51.
    M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer, W. Thiel, J. Chem. Phys. 133, 174318 (2010)CrossRefGoogle Scholar
  52. 52.
    M. Kanno, Y. Ito, N. Shimakura, S. Koseki, H. Kono, Y. Fujimura, Phys. Chem. Chem. Phys. 17, 2012 (2015)CrossRefGoogle Scholar
  53. 53.
    R.A. Kendall, T.H. Dunning Jr, R.J. Harrison, J. Chem. Phys. 96, 6796 (1992)CrossRefGoogle Scholar
  54. 54.
    Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004Google Scholar
  55. 55.
    A.A. Granovsky, J. Chem. Phys. 134, 214113 (2011)CrossRefGoogle Scholar
  56. 56.
    A.A. Granovsky, Firefly version 7.1.G, http://classic.chem.msu.su/gran/firefly/index.html
  57. 57.
    M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)CrossRefGoogle Scholar
  58. 58.
    F. Wang, S.P. Neville, R. Wang, G.A. Worth, J. Phys. Chem. A 117, 7298 (2013)CrossRefGoogle Scholar
  59. 59.
    S.P. Neville, G.A. Worth, J. Chem. Phys. 140, 034317 (2014)CrossRefGoogle Scholar
  60. 60.
    J.C. Light, I.P. Hamilton, J.V. Lill, J. Chem. Phys. 82, 1400 (1985)CrossRefGoogle Scholar
  61. 61.
    G.A. Worth, M.H. Beck, A. Jäckle, H.-D. Meyer, computer code, The MCTDH Package, Version 8.2, University of Heidelberg, Heidelberg, Germany, 2000; H.-D. Meyer, computer code, The MCTDH Package, Version 8.3 (2002), Version 8.4 (2007). http://mctdh.uni-hd.de
  62. 62.
    M. Sala, S. Guérin, F. Gatti, Phys. Chem. Chem. Phys. 17, 29518 (2015)CrossRefGoogle Scholar

Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  1. 1.Laboratoire Interdisciplinaire Carnot de BourgogneUniversité de Bourgogne Franche-ComtéDijonFrance

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