Quantum dynamics of electron-transfer reactions: Photoinduced intermolecular electron transfer in a porphyrin-quinone complex

Molecular Physics

Volumn 110, Issue 9-10, 2012, Pages 751-763

  Borrelli, Raffaele ^a   Thoss, Michael ^b   Wang, Haobin ^c   Domcke, Wolfgang ^d  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c NEW MEXICO STATE UNIVERSITY   (United States)

^d TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

electron transfer; ML MCTDH; porphyrin quinone complex; quantum dynamics

Indexed keywords

CALCULATIONS; DEGREES OF FREEDOM (MECHANICS); ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; HAMILTONIANS; PORPHYRINS; QUANTUM THEORY;

ELECTRON TRANSFER; ELECTRONIC STRUCTURE CALCULATIONS; ML-MCTDH; PHOTO-INDUCED ELECTRON TRANSFER; PHOTOINDUCED INTERMOLECULAR ELECTRON TRANSFERS; QUANTUM DYNAMICS; QUINONE COMPLEXES; TIME-DEPENDENT HARTREE METHOD;

DYNAMICS;

EID: 84861905058     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.676211     Document Type: Article

References (66)

1. B. O'Regan and M. Grätzel, Nature 353 (6346), 737 (1991).
2. M.R. Wasielewski, Chem. Rev. 92 (3), 435 (1992).
3. A. Nitzan, Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems (Oxford University Press, Oxford, 2006).
4. V. May and O. Kühn, Charge and Energy Transfer Dynamics in Molecular Systems (Wiley-VCH, Weinheim, 2004).
5. A.J. Leggett, S. Chakravarty, A.T. Dorsey, M.P. Fisher and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987).
6. A. Warshel and W.W. Parson, Q. Rev. Biophys. 34 (04), 563 (2001).
7. U. Weiss, Quantum Dissipative Systems, 2nd ed. (World Scientific, Singapore, 1999).
8. R. Egger and C.H. Mak, Phys. Rev. B 50, 15210 (1994).
9. N. Makri and D.E. Makarov, J. Chem. Phys. 102, 4611 (1995).
10. H. Wang, M. Thoss and W.H. Miller, J. Chem. Phys. 115, 2979 (2001).
11. M. Thoss, H. Wang and W.H. Miller, J. Chem. Phys. 114, 9220 (2001).
12. L. Mühlbacher and R. Egger, J. Chem. Phys. 118, 179 (2003).
13. R. Bulla, N. Tong and M. Voitja, Phys. Rev. Lett. 91, 170601 (2003).
14. F. Anders, R. Bulla and M. Voitja, Phys. Rev. Lett. 98, 210402 (2007).
15. Y. Zhou and J. Shao, J. Chem. Phys. 128, 034106 (2008).
16. H. Wang and M. Thoss, New J. Phys. 10, 115005 (2008).
17. R. Borrelli and W. Domcke, Chem. Phys. Lett. 498, 230, (Raf) (2010).
18. A.L. Sobolewski and W. Domcke, J. Phys. Chem. A 112 (32), 7311 (2008).
19. R. Borrelli, M. Di Donato and A. Peluso, Biophys. J. 89, 830 (2005).
20. R. Borrelli, M. Di Donato and A. Peluso, Theor. Chem. Acc. 117, 957 (2007).
21. R. Borrelli and A. Peluso, Phys. Chem. Chem. Phys. 13 (10), 4420 (2011).
22. W.W. Parson and A. Warshel, J. Phys. Chem. B 108 (29), 10474 (2004).
23. M. Thoss, I. Kondov and H. Wang, Phys. Rev. B 76, 153313 (2007).
24. M. Thoss, I. Kondov and H. Wang, Chem. Phys. 304, 169 (2004).
25. I. Kondov, M. Thoss and H. Wang, J. Phys. Chem. A 110, 1364 (2006).
26. W. Domcke and G. Stock, Adv. Chem. Phys. 100, 1 (1997).
27. J.E. Subotnik, J. Vura-Weis, A.J. Sodt and M.A. Ratner, J. Phys. Chem. A 114 (33), 8665 (2010).
28. D. Simah, B. Hartke and H. Werner, J. Chem. Phys. 111 (10), 4523 (1999).
29. W. Domcke, C. Woywod and M. Stengle, Chem. Phys. Lett. 226 (3-4), 257 (1994).
30. H.J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Küppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, and A. Wolf, MOLPRO, version 2008.2, a package of ab initio programs, Cardiff, UK, 2008, see http://www.molpro.net4.
31. T.H. Dunning, J. Chem. Phys. 55, 716 (1971).
32. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
33. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37, 785 (1988).
34. R.S. Czernuszewicz, K.A. Macor, X.Y. Li, J.R. Kincaid and T.G. Spiro, J. Am. Chem. Soc. 111 (11), 3860 (1989).
35. K. Prendergast and T.G. Spiro, J. Phys. Chem. 95 (24), 9728 (1991).
36. T. Vangberg, R. Lie and A. Ghosh, J. Am. Chem. Soc. 124 (27), 8122 (2002).
37. 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, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian 09, Revision A.1 (Gaussian Inc. Wallingford CT, 2009).
38. TURBOMOLE V6.1 (University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, Karlsruhe, 2009). Available at http://www.turbomole.com4.
39. C. Hättig, J. Chem. Phys. 118 (17), 7751 (2003).
40. R. Borrelli and A. Peluso, MolFC: a program for Franck-Condon integrals calculation package. Available online http://www.theochem.unisa.it4.
41. R. Borrelli and A. Peluso, J. Chem. Phys. 119, 8437 (2003).
42. L. Edwards, D.H. Dolphin, M. Gouterman and A.D. Adler, J. Mol. Spectrosc. 38, 16 (1971).
43. A. Starukhin, A. Shulga and J. Waluk, Chem. Phys. Lett. 272 (5-6), 405 (1997).
44. T. Haberle, J. Hirsch, F. Pollinger, H. Heitele, M.E. Michel-Beyerle, C. Anders, A. Dohling, C. Krieger, A. Ruckemann and H.A. Staab, J. Phys. Chem. 100 (46), 18269 (1996).
45. J.J. Hopfield, Proc. Natl. Acad. Sci. USA 71, 3640 (1974).
46. H. Wang and M. Thoss, J. Chem. Phys. 119, 1289 (2003).
47. H.D. Meyer, U. Manthe and L. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
48. U. Manthe, H.D. Meyer and L.S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
49. M.H. Beck, A. Jäckle, G.A. Worth and H.D. Meyer, Phys. Rep. 324, 1 (2000).
50. H.D. Meyer and G.A. Worth, Theor. Chem. Acc. 109, 251 (2003).
51. H.D. Meyer, F. Gatti and G. Worth, Multidimensional Quantum Dynamics: MCTDH Theory and Applications (Wiley-VCH, Weinheim, 2009).
52. M. Thoss, I. Kondov and H. Wang, Chem. Phys. 304, 169 (2004).
53. M. Thoss and H. Wang, Chem. Phys. 322, 210 (2006).
54. H. Wang and M. Thoss, J. Chem. Phys. 131, 024114 (2009).
55. H. Wang and M. Thoss, Chem. Phys. Lett. 389, 43 (2004).
56. M. Thoss, W. Domcke and H. Wang, Chem. Phys. 296, 217 (2004).
57. H.Y. Wang, S. Lin and N.W. Woodbury, J. Phys. Chem. B 110, 6956 (2006).
58. I. Kondov, M. Cizek, C. Benesch, H. Wang and M. Thoss, J. Phys. Chem. C 111, 11970 (2007).
59. I.R. Craig, H. Wang and M. Thoss, J. Chem. Phys. 127, 144503 (2007).
60. J. Li, I. Kondov, H. Wang and M. Thoss, J. Phys. Chem. C 114, 18481 (2010).
61. O. Vendrell and H.D. Meyer, J. Chem. Phys. 134, 2011 (044135).
62. U. Manthe, J. Chem. Phys. 128, 164116 (2008).
63. U. Manthe, J. Chem. Phys. 130, 054109 (2009).
64. T. Westermann, R. Brodbeck, A. Rozhenko, W. Schoeller and U. Manthe, J. Chem. Phys. 135, 184102 (2011).
65. G. Sando, K. Spears, J. Hupp and P. Ruhoff, J. Phys. Chem. A 105, 5317 (2001).
66. K.A. Velizhanin and H. Wang, J. Chem. Phys. 131 (9), 094109 (2009).