Vibrational quenching of excitonic splittings in H-bonded molecular dimers: The electronic Davydov splittings cannot match experiment

Journal of Chemical Physics

Volumn 136, Issue 17, 2012, Pages

  Ottiger, Philipp ^a   Leutwyler, Samuel ^a   Köppel, Horst ^b  

^a UNIVERSITY OF BERN   (Switzerland)

^b UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

2-AMINOPYRIDINE; 2-PYRIDONES; AB INITIO METHOD; BENZOIC ACID; BENZONITRILES; BORN-OPPENHEIMER APPROXIMATION; COUPLED CLUSTERS; ELECTRONIC COUPLING; ELECTRONIC ENERGY TRANSFER; ELECTRONIC EXCITATION; ELECTRONIC-VIBRATIONAL COUPLING; EXCITON SPLITTING; GASPHASE; H-BONDED; LIGHT-HARVESTING; MOLECULAR DIMERS; OSCILLATOR STRENGTHS; PHOTOSYNTHETIC REACTION CENTER; SECOND ORDERS; SPECTROSCOPIC DATA; SPLITTINGS; STRONG-COUPLING; UV CHROMOPHORES; VIBRATIONAL QUENCHING; VIBRONIC COUPLING; WEAK-COUPLING LIMITS;

CARBOXYLIC ACIDS; COMPLEXATION; ENERGY TRANSFER; EXCITONS; MOLECULAR CRYSTALS; MONOMERS; NUCLEIC ACIDS; QUENCHING;

DIMERS;

2 AMINOPYRIDINE; 2 CYANOPHENOL; 2-CYANOPHENOL; ALPHA-AMINOPYRIDINE; AMINOPYRIDINE DERIVATIVE; PHENOL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DIMERIZATION; ELECTRON; ENERGY TRANSFER; HYDROGEN BOND; THEORETICAL MODEL; VIBRATION;

AMINOPYRIDINES; DIMERIZATION; ELECTRONS; ENERGY TRANSFER; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, THEORETICAL; PHENOLS; VIBRATION;

EID: 84862879078     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705119     Document Type: Article

References (70)

1. T. Pullerits and V. Sundstrom, Acc. Chem. Res. 29, 381 (1996).
2. V. Sundstrom, T. Pullerits, and R. van Grondelle, J. Phys. Chem. B 103, 2327 (1999).
3. D. Beljonne, C. Curutchet, G. D. Scholes, and R. J. Silbey, J. Phys. Chem. B 113, 6583 (2009).
4. Y. C. Cheng and G. Fleming, Annu. Rev. Phys. Chem. 60, 241 (2009).
5. V. I. Novoderezhkin and R. van Grondelle, Phys. Chem. Chem. Phys. 12, 7352 (2010).
6. G. D. Scholes, G. R. Fleming, A. Olaya-Castro, and R. van Grondelle, Nat. Chem. 3, 763 (2011).
7. J. L. Bredas, D. Beljonne, V. Coropceanu, and J. Cornil, Chem. Rev. 104, 4971 (2004).
8. F. C. Spano, Annu. Rev. Phys. Chem. 57, 217 (2006).
9. B. Bouvier, T. Gustavsson, D. Markovitsi, and P. Millié, Chem. Phys. 275, 75 (2002).
10. B. Bouvier, J.-P. Dognon, R. Lavery, D. Markovitsi, P. Millié, D. Onidas, and K. Zakrzewska, J. Phys. Chem. B 107, 13512 (2003).
11. D. Markovitsi, D. Onidas, T. Gustavsson, F. Talbot, and E. Lazzarotto, J. Am. Chem. Soc. 127, 17130 (2005).
12. C. T. Middleton, K. de La Harpe, C. Su, Y. K. Law, C. E. Crespo- Hernandez, and B. Kohler, Annu. Rev. Phys. Chem. 60, 217 (2009).
13. J. M. Jean and K. B. Hall, Proc. Natl. Acad. Sci. U.S.A. 98, 37 (2001).
14. H.-H. Ritze, P. Hobza, and D. Nachtigallová, Phys. Chem. Chem. Phys. 9, 1672 (2007).
15. D. Nachtigallova, P. Hobza, and H. H. Ritze, Phys. Chem. Chem. Phys. 10, 5689 (2008).
16. R. F. Fink, J. Pfister, H. M. Zhao, and B. Engels, Chem. Phys. 346, 275 (2008).
17. R. F. Fink, J. Pfister, A. Schneider, H. Zhao, and B. Engels, Chem. Phys. 343, 353 (2008).
18. H.-M. Zhao, J. Pfister, V. Settels, M. Renz, M. Kaupp, V. C. Dehm, F. Würthner, R. F. Fink, and B. Engels, J. Am. Chem. Soc. 131, 15660 (2009).
19. E. Sagvolden, F. Furche, and A. Köhn, J. Chem. Theory Comput. 5, 873 (2009).
20. G. Kodali, K. A. Kistler, M. Narayanan, S. Matsika, and R. J. Stanley, J. Phys. Chem. A 114, 256 (2010).
21. E. Sagvolden and F. Furche, J. Phys. Chem. A 114, 6897 (2010).
22. B. Krueger, G. D. Scholes, and G. R. Fleming, J. Phys. Chem. B 102, 5378 (1998).
23. F. Lahmani, M. Broquier, and A. Zehnacker-Rentien, Chem. Phys. Lett. 354, 337 (2002).
24. P. Ottiger, S. Leutwyler, and H. Köppel, J. Chem. Phys. 131, 204308 (2009).
25. A. Held and D. Pratt, J. Chem. Phys. 96, 4869 (1992).
26. A. Müller, F. Talbot, and S. Leutwyler, J. Chem. Phys. 116, 2836 (2002).
27. D. E. Poeltl and J. K. McVey, J. Chem. Phys. 78, 4349 (1983).
28. D. E. Poeltl and J. K. McVey, J. Chem. Phys. 80, 1801 (1984).
29. K. Remmers,W. L. Meerts, and I. Ozier, J. Chem. Phys. 112, 10890 (2000).
30. I. Kalkman, C. Vu,M. Schmitt, andW. L.Meerts, ChemPhysChem 9, 1788 (2008).
31. M. Schmitt, M. Böhm, C. Ratzer, S. Siegert, M. van Beek, and W. L. Meerts, J. Mol. Struct. 795, 234 (2006).
32. A. Müller, F. Talbot, and S. Leutwyler, J. Chem. Phys. 112, 3717 (2000).
33. P. Ottiger and S. Leutwyler, Chimia 65, 228 (2011).
34. W. T. Simpson and D. L. Peterson, J. Chem. Phys. 26, 588 (1957).
35. D. S. McClure, Can. J. Chem. 36, 59 (1958).
36. A. Witkowski and W. Moffitt, J. Chem. Phys. 33, 872 (1960).
37. A. S. Davydov, Theory of Molecular Excitons (McGraw-Hill, New York, 1962).
38. M. Kasha, Radiat. Res. 20, 55 (1963).
39. T. Förster, "Delocalized excitation and excitation transfer," in Modern Quantum Chemistry, edited by O. Sinanoglu (Academic, New York, 1965), Chap. III. B, p. 93.
40. E. G. McRae, Aust. J. Chem. 14, 329 (1961).
41. E. G. McRae and W. Siebrand, J. Chem. Phys. 41, 905 (1964).
42. R. L. Fulton and M. Gouterman, J. Chem. Phys. 35, 1059 (1961).
43. R. L. Fulton and M. Gouterman, J. Chem. Phys. 41, 2280 (1964).
44. A. R. Gregory,W. H. Henneker,W. Siebrand, and M. Z. Zgierski, J. Chem. Phys. 65, 2071 (1976).
45. R. Friesner and R. Silbey, J. Chem. Phys. 74, 1166 (1981).
46. M. Andrzejak and P. Petelenz, Chem. Phys. 335, 155 (2007).
47. A. P. Thorne, Spectrophysics (Chapman and Hall, 1974).
48. K. Huang and A. Rhys, Proc. R. Soc. London, Ser. A 204, 406 (1950).
49. J. J. Markham, Rev. Mod. Phys. 31, 956 (1959).
50. P. G. Smith, S. Gnanakaran, A. J. Kaziska, A. L. Motyka, S. M. Hong, R. M. Hochstrasser, and M. R. Topp, J. Chem. Phys. 100, 3384 (1994).
51. T. Troxler, B. A. Pryor, and M. R. Topp, Chem. Phys. Lett. 239, 44 (1995).
52. N. R. Pillsbury, J. Stearns, C.W. Muller, D. F. Plusquellic, and T. S. Zwier, J. Chem. Phys. 129, 114301 (2008).
53. J. Stearns, N. R. Pillsbury, K. O. Douglass, C. W. Müller, T. S. Zwier, and D. F. Plusquellic, J. Chem. Phys. 129, 224305 (2008).
54. C. P. Rodrigo, C. W. Müller, N. R. Pillsbury, W. H. James, D. Plusquellic, and T. S. Zwier, J. Chem. Phys. 134, 164312 (2011).
55. S. G. Chou, C. P. Rodrigo, C. W. Müller, K. O. Douglass, T. S. Zwier, and D. Plusquellic, J. Phys. Chem. A 115, 9643 (2011).
56. M. Takayanagi and I. Hanazaki, J. Opt. Soc. Am. B 7, 1898 (1990).
57. N. Seurre, K. Le Barbu-Debus, F. Lahmani, A. Zehnacker-Rentien, and J. Sepiol, Chem. Phys. 295, 21 (2003).
58. C. G. Heid, P. Ottiger, R. Leist, and S. Leutwyler, J. Chem. Phys. 135, 154311 (2011).
59. P. Ottiger, J. A. Frey, H.-M. Frey, and S. Leutwyler, J. Phys. Chem. A 113, 5280 (2009).
60. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000).
61. A. Hellweg, S. A. Grün, and C. Hättig, Phys. Chem. Chem. Phys. 10, 4119 (2008).
62. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
63. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989); current version: see http://www.turbomole.de.
64. J. C. Baum and D. S. McClure, J. Am. Chem. Soc. 102, 720 (1980).
65. J. A. Frey, R. Leist, C. Tanner, H. M. Frey, and S. Leutwyler, J. Chem. Phys. 125, 114308 (2006).
66. M. Broquier, F. Lahmani, A. Zehnacker-Rentien, V. Brenner, P. Millie, and A. Peremans, J. Phys. Chem. A 105, 6841 (2001).
67. P. Imhof, D. Krügler, R. Brause, and K. Kleinermanns, J. Chem. Phys. 121, 2598 (2004).
68. A. Held, B. B. Champagne, and D. Pratt, J. Chem. Phys. 95, 8732 (1991).
69. H. Köppel, S. Kopec, P. Ottiger, and S. Leutwyler (unpublished).
70. J. M. Hollas, H. Musa, and T. Ridley, J. Mol. Spectrosc. 104, 107 (1984).