Skip to main content
SpringerLink
Log in

Imaging large amplitude out-of-plane motion in photoexcited pentafluorobenzene using time-resolved photoelectron spectroscopy: a computational study

  • PAPER
  • Published:
Photochemical & Photobiological Sciences Aims and scope Submit manuscript

Abstract

Excited-state dynamics of pentafluorobenzene is studied in detail for a quartic vibronic coupling model including the six b1 vibrational modes of the molecule and the two lowest excited electronic states. The study analyzes the influence of the large-amplitude out-of-plane vibrational motion on the electronic dynamics and extends to the simulation of the emerging time-resolved photoelectron spectra. The mapping of coherent non-separable electron-nuclear motion into oscillatory photoelectron signalsisdiscussed.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Similar content being viewed by others

References

  1. A. H. Zewail, Femtochemistry-Ultrafast dynamics of the chemical bond, World Scientific, New Jersey, 1994.

    Book  Google Scholar 

  2. D. M. Neumark, Annu. Rev. Phys. Chem., 2001, 52, 255.

    Article  CAS  PubMed  Google Scholar 

  3. T. Seideman, Annu. Rev. Phys. Chem., 2002, 53, 41.

    Article  CAS  PubMed  Google Scholar 

  4. A. Stolow, Annu. Rev. Phys. Chem., 2003, 54, 89.

    Article  CAS  PubMed  Google Scholar 

  5. A. Stolow, Int. Rev. Phys. Chem., 2003, 22, 377.

    Article  CAS  Google Scholar 

  6. A. Stolow, A. E. Bragg and D. M. Neumark, Chem. Rev., 2004, 104, 1719.

    Article  CAS  PubMed  Google Scholar 

  7. T. Suzuki, Annu. Rev. Phys. Chem., 2006, 57, 555.

    Article  CAS  PubMed  Google Scholar 

  8. A. Stolow and J. G. Underwood, Adv. Chem. Phys., 2008, 139, 497.

    CAS  Google Scholar 

  9. H. H. Fielding and G. A. Worth, Chem. Soc. Rev., 2018, 47, 309.

    Article  CAS  PubMed  Google Scholar 

  10. R. S. Minns, D. S. N. Parker, T. J. Penfold, G. A. Worth and H. H. Fielding, Phys. Chem. Chem. Phys., 2010, 12, 15607.

    Article  CAS  PubMed  Google Scholar 

  11. S. Ullrich, T. Schultz, M. Z. Zgierski and A. Stolow, Phys. Chem. Chem. Phys., 2010, 12, 15607.

    Article  CAS  Google Scholar 

  12. R. A. Livingstone, J. O. F. Thompson, M. Iljina, R. J. Donaldson, B. J. Sussman, M. J. Paterson and D. Townsend, J. Chem. Phys., 2012, 137, 184304.

    Article  PubMed  CAS  Google Scholar 

  13. M. Sala, O. M. Kirkby, S. Guérin and H. H. Fielding, Phys. Chem. Chem. Phys., 2014, 16, 3122.

    Article  CAS  PubMed  Google Scholar 

  14. O. M. Kirkby, M. Sala, G. Balerdi, R. de Nalda, L. Bañares, S. Guérin and H. H. Fielding, Phys. Chem. Chem. Phys., 2015, 17, 16270.

    Article  CAS  PubMed  Google Scholar 

  15. G. Wu, S. P. Neville, O. Schalk, T. Sekikawa, M. N. R. Ashfold, G. A. Worth and A. Stolow, J. Chem. Phys., 2015, 142, 074302.

    Article  PubMed  CAS  Google Scholar 

  16. Y.-I. Suzuki, T. Fuji, T. Horio and T. Suzuki, J. Chem. Phys., 2010, 132, 174302.

    Article  PubMed  CAS  Google Scholar 

  17. Y. Zhang, S. Deb, H. Jónsson and P. M. Weber, J. Phys. Chem. Lett., 2017, 8, 3740.

    Article  CAS  PubMed  Google Scholar 

  18. C. Slavov, N. Bellakbil, J. Wahl, K. Mayer, K. Rück-Braun, I. Burghardt, J. Wachtveitl and M. Braun, Phys. Chem. Chem. Phys., 2015, 17, 14045.

    Article  CAS  PubMed  Google Scholar 

  19. R. Spesyvtsev, T. Horio, Y.-I. Suzuki and T. Suzuki, J. Chem. Phys., 2015, 142, 074308.

    Article  CAS  PubMed  Google Scholar 

  20. J. D. Young, M. Staniforth, M. J. Paterson and V. G. Stavros, Phys. Rev. Lett., 2015, 114, 233001.

    Article  CAS  PubMed  Google Scholar 

  21. S. A. Kovalenko, A. L. Dobryakov and V. Farztdinov, Phys. Rev. Lett., 2006, 96, 068301.

    Article  CAS  PubMed  Google Scholar 

  22. N. T. Form, B. A. Whitaker, L. Poisson and B. Soep, Phys. Chem. Chem. Phys., 2006, 8, 2925.

    Article  CAS  PubMed  Google Scholar 

  23. L. Poisson, R. Maksimenska, B. Soep, J.-M. Mestdagh, D. H. Parker, M. Nsangou and M. Hochlaf, J. Phys. Chem. A, 2010, 114, 3313.

    Article  CAS  PubMed  Google Scholar 

  24. A. E. Boguslavskiy, M. S. Schuurman, D. Townsend and A. Stolow, Faraday Discuss., 2011, 150, 419.

    Article  CAS  PubMed  Google Scholar 

  25. G. S. Engel, T. R. Calhoun, E. L. Read, T.-K. Ahn, T. Mancal, Y.-C. Cheng, R. E. Blankenship and G. R. Fleming, Nature, 2007, 446, 782.

    Article  CAS  PubMed  Google Scholar 

  26. G. Panitchayangkoon, D. Hayes, K. A. Fransted, J. R. Caram, E. Harel, J. Wen, R. E. Blankenship and G. S. Engel, Proc. Natl. Acad. Sci. U. S. A., 2010, 107, 12766.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  27. E. Collini, C. Y. Wong, K. E. Wilk, P. M. G. Curmi, P. Brumer and G. D. Scholes, Nature, 2010, 463, 644.

    Article  CAS  PubMed  Google Scholar 

  28. N. Lambert, Y.-N. Chen, Y.-C. Cheng, C.-M. Li, G.-Y. Chen and F. Nori, Nat. Phys., 2013, 9, 10.

    Article  CAS  Google Scholar 

  29. H.-G. Duan, V. I. Prokhorenko, R. J. Cogdell, K. Ashraf, A. L. Stevens, M. Thorwart and R. J. D. Miller, Proc. Natl. Acad. Sci. U. S. A., 2017, 114, 8493.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  30. M. Z. Zgierski, T. Fujiwara and E. C. Lim, J. Chem. Phys., 2005, 122, 144312.

    Article  PubMed  CAS  Google Scholar 

  31. O. Hüter, M. Sala, H. Neumann, S. Zhang, H. Studzinski, D. Egorova and F. Temps, J. Chem. Phys., 2016, 145, 014302.

    Article  PubMed  CAS  Google Scholar 

  32. I. B. Bersuker, Chem. Rev., 2013, 113, 1351.

    Article  CAS  PubMed  Google Scholar 

  33. H. Köppel, W. Domcke and L. S. Cederbaum, Adv. Chem. Phys., 1984, 54, 59.

    Google Scholar 

  34. H. Studzinski, S. Zhang, Y. Wang and F. Temps, J. Chem. Phys., 2008, 128, 164314.

    Article  PubMed  CAS  Google Scholar 

  35. J. A. Kus, O. Hüter and F. Temps, J. Chem. Phys., 2017, 147, 013938.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  36. G. A. Worth, M. H. Beck, A. Jäckle and H.-D. Meyer, The MCTDH Package, Version 8.2, University, 2000; H.-D. Meyer, The MCTDH Package, Version 8.3, 2002; H.-D. Meyer, The MCTDH Package, Version 8.4, 2007 [http://mctdh.uni-hd.de].

    Google Scholar 

  37. H.-D. Meyer, U. Manthe and L. S. Cederbaum, Chem. Phys. Lett., 1990, 165, 73.

    Article  CAS  Google Scholar 

  38. M. H. Beck, A. Jäckle, G. A. Worth and H.-D. Meyer, Phys. Rep., 2000, 324, 1.

    Article  CAS  Google Scholar 

  39. H.-D. Meyer, F. Gatti and G. A. Worth, Multidimensional Quantum Dynamics: MCTDH Theory and Applications, Wiley-VCH, Weinheim, 2009.

    Book  Google Scholar 

  40. M. Seel and W. Domcke, J. Chem. Phys., 1991, 95, 7806.

    Article  CAS  Google Scholar 

  41. G. A. Worth, K. Giri, G. W. Richings, I. Burghardt, M. H. Beck, A. Jckle, and H.-D. Meyer, The QUANTICS Package, Version 1.1, University of Birmingham, Birmingham, U.K., 2015.

    Google Scholar 

  42. A. A. Granovsky, J. Chem. Phys., 2011, 134, 214113.

    Article  CAS  PubMed  Google Scholar 

  43. A. A. Granovsky, Firefy version 7.1.G, http://classic.chem.msu.su/gran/firefly/index.html.

  44. 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 and J. A. Montgomery, J. Comput. Chem., 1993, 14, 1347.

    Article  CAS  Google Scholar 

  45. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

  46. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys., 1992, 96, 6796.

    Article  CAS  Google Scholar 

  47. T. Mondal and S. Mahapatra, J. Chem. Phys., 2010, 133, 084304.

    Article  CAS  PubMed  Google Scholar 

  48. J. Philis, A. Bolovinos, G. Andritsopoulos, E. Pantos and P. Tsekeris, J. Phys. B: At. Mol. Phys., 1981, 14, 3621.

    Article  CAS  Google Scholar 

  49. R. P. Frueholz, W. M. Flicker, O. A. Mosher and A. Kuppermann, J. Chem. Phys., 1979, 70, 3057.

    Article  CAS  Google Scholar 

  50. A. Dreuw, J. L. Weisman and M. Head-Gordon, J. Chem. Phys., 2003, 119, 2943.

    Article  CAS  Google Scholar 

  51. B. Lasorne, J. Jornet-Somoza, H.-D. Meyer, D. Lauvergnat, M. A. Robb and F. Gatti, Spectrochim. Acta, Part A, 2014, 119, 52.

    Article  CAS  Google Scholar 

  52. T. Mondal and S. Mahapatra, J. Chem. Phys., 2010, 133, 084305.

    Article  CAS  PubMed  Google Scholar 

  53. D. Streets and G. P. Ceasar, Mol. Phys., 1973, 26, 1037.

    Article  CAS  Google Scholar 

  54. B. C. Trudell and S. J. W. Price, Can. J. Chem., 1979, 57, 2256.

    Article  CAS  Google Scholar 

  55. M. Allan and J. P. Maier, Chem. Phys. Lett., 1975, 34, 442.

    Article  CAS  Google Scholar 

  56. C. B. Duke, K. L. Yip, G. P. Ceasar, A. W. Potts and D. G. Streets, J. Chem. Phys., 1977, 66, 256.

    Article  CAS  Google Scholar 

  57. N. V. Davydova and V. D. Yumatov, Russ. J. Phys. Chem., 2010, 84, 33.

    Article  CAS  Google Scholar 

  58. W. Domcke, D. Yarkony and H. Köppel, Conical Intersections: Electronic Structure, Dynamics & Spectroscopy, World Scientific, 2004.

    Book  Google Scholar 

  59. H. Köppel, W. Domcke, L. S. Cederbaum and W. von Niessen, J. Chem. Phys., 1978, 69, 4252.

    Article  Google Scholar 

  60. C. Cattarius, G. A. Worth, H.-D. Meyer and L. S. Cederbaum, J. Chem. Phys., 2001, 115, 2088.

    Article  CAS  Google Scholar 

  61. A. Markmann, G. A. Worth, S. Mahapatra, H.-D. Meyer, H. Köppel and L. S. Cederbaum, J. Chem. Phys., 2005, 123, 204310.

    Article  PubMed  CAS  Google Scholar 

  62. M. Sala, B. Lasorne, F. Gatti and S. Guérin, Phys. Chem. Chem. Phys., 2014, 16, 15957.

    Article  CAS  PubMed  Google Scholar 

  63. Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda and C. Daniel, J. Chem. Theory Comput., 2016, 12, 2335.

    Article  CAS  PubMed  Google Scholar 

  64. M. Sala, S. Guérin and F. Gatti, Phys. Chem. Chem. Phys., 2015, 17, 29518.

    Article  CAS  PubMed  Google Scholar 

  65. C. Robertson and G. A. Worth, Chem. Phys., 2015, 460, 125.

    Article  CAS  Google Scholar 

  66. V. Engel, Chem. Phys. Lett., 1991, 178, 130.

    Article  CAS  Google Scholar 

  67. C. Meier and V. Engel, Chem. Phys. Lett., 1993, 212, 691.

    Article  CAS  Google Scholar 

  68. S. Hahn and G. Stock, Phys. Chem. Chem. Phys., 2001, 3, 2331.

    Article  CAS  Google Scholar 

  69. G. W. Richings and G. A. Worth, J. Chem. Phys., 2014, 141, 244115.

    Article  PubMed  CAS  Google Scholar 

  70. G. A. Worth, R. E. Carley and H. H. Fielding, Chem. Phys., 2007, 338, 220.

    Article  CAS  Google Scholar 

  71. C. Lévêque, H. Köppel and R. Taïeb, J. Chem. Phys., 2014, 140, 204303.

    Article  PubMed  CAS  Google Scholar 

  72. V. Blanchet, M. Z. Zgierski and A. Stolow, J. Chem. Phys., 2001, 114, 1194.

    Article  CAS  Google Scholar 

  73. M. Schmitt, S. Lochbrunner, J. P. Shaffer, J. J. Larsen, M. Z. Zgierski and A. Stolow, J. Chem. Phys., 2001, 114, 1206.

    Article  CAS  Google Scholar 

  74. J. C. Light, I. P. Hamilton and J. V. Lill, J. Chem. Phys., 1985, 82, 1400.

    Article  CAS  Google Scholar 

  75. H.-D. Meyer, F. Le Quéré, C. Lónard and F. Gatti, Chem. Phys., 2006, 329, 179.

    Article  CAS  Google Scholar 

  76. L. Joubert Doriol, F. Gatti, C. Iung and H.-D. Meyer, J. Chem. Phys., 2008, 129, 224109.

    Article  CAS  Google Scholar 

  77. D. T. Colbert and W. H. Miller, J. Chem. Phys., 1992, 96, 1982.

    Article  CAS  Google Scholar 

  78. T. Horio, R. Spesyvtsev and T. Suzuki, Opt. Express, 2013, 21, 22423.

    Article  PubMed  CAS  Google Scholar 

  79. R. Spesyvtsev, T. Horio, Y.-I. Suzuki and T. Suzuki, J. Chem. Phys., 2015, 142, 074308.

    Article  CAS  PubMed  Google Scholar 

Download references

Acknowledgements

Professor Graham Worth is gratefully acknowledged for providing us with the Quantics program. M. S. acknowledges support from the Alexander von Humboldt foundation.

Author information

Authors and Affiliations

  1. Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, Olshausenstr. 40, D-24098, Kiel, Germany

    Matthieu Sala & Dassia Egorova

Authors
  1. Matthieu Sala
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Dassia Egorova
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Matthieu Sala.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Sala, M., Egorova, D. Imaging large amplitude out-of-plane motion in photoexcited pentafluorobenzene using time-resolved photoelectron spectroscopy: a computational study. Photochem Photobiol Sci 17, 1036–1048 (2018). https://doi.org/10.1039/c8pp00051d

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1039/c8pp00051d

Search

Navigation