Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials

Accounts of Chemical Research

Volumn 47, Issue 4, 2014, Pages 1155-1164

  Nelson, Tammie ^a   Fernandez Alberti, Sebastian ^b   Roitberg, Adrian E ^c   Tretiak, Sergei ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSIDAD NACIONAL DE QUILMES   (Argentina)

^c Quantum Theory Project Department of Chemistry University of Florida ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84898841342     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar400263p     Document Type: Article

References (69)

1. Satishkumar, B. C.; Brown, L. O.; Gao, Y.; Wang, C. C.; Wang, H. L.; Doorn, S. K. Reversible fluorescence quenching in carbon nanotubes for biomolecular sensing Nat. Nanotechnol. 2007, 2, 560-564
2. Granstrom, M.; Petritsch, K.; Arias, A. C.; Lux, A.; Andersson, M. R.; Friend, R. H. Laminated fabrication of polymeric photovoltaic diodes Nature 1998, 395, 257-260
3. Cao, Y.; Parker, I. D.; Yu, G.; Zhang, C.; Heeger, A. J. Improved quantum efficiency for electroluminescence in semiconducting polymers Nature 1999, 397, 414-417
4. Bredas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Molecular understanding of organic solar cells: The challenges Acc. Chem. Res. 2009, 42, 1691-1699
5. Sirringhaus, H.; Kawase, T.; Friend, R. H.; Shimoda, T.; Inbasekaran, M.; Wu, W.; Woo, E. P. High-resolution inkjet printing of all-polymer transistor circuits Science 2000, 290, 2123-2126
6. Friend, R. H.; Gymer, R. W.; Holmes, A. B.; Burroughes, J. H.; Marks, R. N.; Taliani, C.; Bradley, D. D. C.; dos Santos, D. A.; Bredas, J. L.; Logdlund, M.; Salaneck, W. R. Electroluminescence in conjugated polymers Nature 1999, 397, 121-128
7. Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Conformational dynamics of photoexcited conjugated molecules Phys. Rev. Lett. 2002, 89 097402
8. Olivucci, M. Computational Photochemistry; Elsevier: Amsterdam, 2005.
9. Niklasson, A. M.; Steneteg, P.; Odell, A.; Bock, N.; Challacombe, M.; Tymczak, C. J.; Holmström, E.; Zheng, G.; Weber, V. Extended Langevin Born-Oppenheimer molecular dynamics with dissipation J. Chem. Phys. 2009, 130 214109
10. Karabunarliev, S.; Baumgarten, M.; Müllen, K. Adiabatic one- and two-photon excited states in phenylene-based conjugated oligomers: A quantum-chemical study J. Phys. Chem. A 2000, 104, 8236-8243
11. Molnar, F.; Ben-Nun, M.; Martinez, T. J.; Schulten, K. Characterization of conical intersections between the ground and first excited state for a retinal analog J. Mol. Struct. Theochem. 2000, 506, 169-178
12. Franco, I.; Tretiak, S. Electron-vibrational dynamics of photoexcited polyfluorenes J. Am. Chem. Soc. 2004, 126, 12130-12140
13. Gambetta, A.; Manzoni, C.; Menna, E.; Meneghetti, M.; Cerullo, G.; Lanzani, G.; Tretiak, S.; Piryatinski, A.; Saxena, A.; Martin, R. L.; Bishop, A. R. Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes Nat. Phys. 2006, 2, 515-520
14. Jasper, A. W.; Nangia, S.; Zhu, C.; Truhlar, D. G. Non-Born-Oppenheimer molecular dynamics Acc. Chem. Res. 2006, 39, 101-108
15. Martinez, T. J. Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores Acc. Chem. Res. 2006, 39, 119-126
16. Worth, G. A.; Meyer, H.-D.; Köppel, H.; Cederbaum, L. S.; Burghardt, I. Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics Int. Rev. Phys. Chem. 2008, 27, 569-606
17. Tamura, H.; Burghardt, I. Ultrafast charge separation in organic photovoltaics enhanced by charge delocalization and vibronically hot exciton dissociation J. Am. Chem. Soc. 2013, 135, 16364-16367
18. Tully, J. C. Molecular dynamics with electronic transitions J. Chem. Phys. 1990, 93, 1061-1071
19. 2 J. Phys. Chem. A 1999, 103, 6309-6326
20. Fernandez-Alberti, S.; Halberstadt, N.; Beswick, J. A.; Echave, J. A theoretical study of photofragmentation and geminate recombination of ICN in solid Ar J. Chem. Phys. 1998, 109, 2844-2850
21. Hammes-Schiffer, S. Hydrogen tunneling and protein motion in enzyme reactions Acc. Chem. Res. 2006, 39, 93-100
22. O-π* and π-π* states: An ab initio on-the-fly surface-hopping dynamic study J. Chem. Phys. 2007, 127 234303
23. Prezhdo, O. V. Photoinduced dynamics in semiconductor quantum dots: insights from time-domain ab initio studies Acc. Chem. Res. 2009, 42, 2005-2016
24. Neukirch, A. J.; Shamberger, L. C.; Abad, E.; Haycock, B. J.; Wang, H.; Ortega, J.; Prezhdo, O. V.; Lewis, J. P. Nonadiabatic ensemble simulations of cis-stilbene and cis-azobenzene photoisomerization J. Chem. Theory Comput. 2014, 10, 14-23
25. Subotnik, J. E.; Shenvi, N. A new approach to decoherence and momentum rescaling in the surface hopping algorithm J. Chem. Phys. 2011, 134 024105
26. Nelson, T.; Fernandez-Alberti, S.; Chernyak, V.; Roitberg, A. E.; Tretiak, S. Nonadiabatic excited state molecular dynamics modeling of photoinduced dynamics in conjugated molecules J. Phys. Chem. B 2011, 115, 5402-5414
27. Nelson, T.; Fernandez-Alberti, S.; Chernyak, V.; Roitberg, A. E.; Tretiak, S. Nonadiabatic excited state molecular dynamics: numerical tests of convergence and parameters J. Chem. Phys. 2012, 136 054108
28. Fernandez-Alberti, S.; Roitberg, A. E.; Nelson, T.; Tretiak, S. Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules J. Chem. Phys. 2012, 137 014512
29. Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Nonadiabatic excited state molecular dynamics: Treatment of electronic decoherence J. Chem. Phys. 2013, 138 224111
30. Tretiak, S.; Mukamel, S. Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules Chem. Rev. 2002, 102, 3171-3212
31. Mukamel, S.; Tretiak, S.; Wagersreiter, T.; Chernyak, V. Electronic coherence and collective optical excitations of conjugated molecules Science 1997, 277, 781-787
32. Thouless, D. J. The Quantum Mechanics of Many-Body Systems; Academic Press: New York, 1972.
33. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. AM1: A new general purpose quantum mechanical molecular model J. Am. Chem. Soc. 1985, 107, 3902-3909
34. Dreuw, A.; Head-Gordon, M. Single-reference ab initio methods for the calculation of excited states of large molecules Chem. Rev. 2005, 105, 4009-4037
35. Furche, F. On the density matrix based approach to time-dependent density functional response theory J. Chem. Phys. 2001, 114, 5982-5992
36. Furche, F.; Ahlrichs, R. Adiabatic time-dependent density functional methods for excited state properties J. Chem. Phys. 2002, 117, 7433-7447
37. Tretiak, S.; Chernyak, V. Resonant nonlinear polarizabilities in the time-dependent functional theory J. Chem. Phys. 2003, 119, 8809-8823
38. Chernyak, V.; Mukamel, S. Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories J. Chem. Phys. 2000, 112, 3572-3579
39. Tommasini, M.; Chernyak, V.; Mukamel, S. Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simualations Int. J. Quantum Chem. 2001, 85, 225-238
40. Baer, M. Beyond Born Oppenheimer: Electronic Non-Adiabatic Coupling Terms and Conical Intersections; Wiley: Hoboken, NJ, 2006.
41. Hammes-Schiffer, S.; Tully, J. C. Proton transfer in solution: Molecular dynamics with quantum transitions J. Chem. Phys. 1994, 101, 4657-4667
42. Fernandez-Alberti, S.; Roitberg, A. E.; Kleiman, V. D.; Nelson, T.; Tretiak, S. Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers J. Chem. Phys. 2012, 137 22A526
43. Paterlini, M. G.; Ferguson, D. M. Constant temperature simulations using the Langevin equation with velocity Verlet integration Chem. Phys. 1998, 236, 243-252
44. Fernandez-Alberti, S.; Kleiman, V. D.; Tretiak, S.; Roitberg, A. E. Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer J. Phys. Chem. A 2009, 113, 7535-7542
45. Fernandez-Alberti, S.; Kleiman, V. D.; Tretiak, S.; Roitberg, A. E. Unidirectional energy transfer in conjugated molecules: the crucial role of high frequency C(triple)C bonds J. Phys. Chem. Lett. 2010, 1, 2699-2704
46. Soler, M. A.; Roitberg, A. E.; Nelson, T.; Tretiak, S.; Fernandez-Alberti, S. Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers J. Phys. Chem. A 2012, 116, 9802-9810
47. Billing, G. D. Classical path method in inelastic and reactive scattering Int. Rev. Phys. Chem. 1994, 13, 309
48. Tully, J. C. Perspective: Nonadiabatic dynamics theory J. Chem. Phys. 2012, 137 22A301
49. Bittner, E. R.; Rossky, P. J. Quantum decoherence in mixed quantum-classical systems: nonadiabatic processes J. Chem. Phys. 1995, 103, 8130-8143
50. Subotnik, J. E.; Shenvi, N. A new approach to decoherence and momentum rescaling in the surface hopping algorithm J. Chem. Phys. 2011, 134 024105
51. Zhu, C.; Nangia, S.; Jasper, A. W.; Truhlar, D. G. Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories J. Chem. Phys. 2004, 121, 7658-7670
52. Granucci, G.; Persico, M. Critical appraisal of the fewest switches algorithm for surface hopping J. Chem. Phys. 2007, 126 134114
53. Jaeger, H. M.; Fischer, S.; Prezhdo, O. V. Decoherence-induced surface hopping J. Chem. Phys. 2012, 137 22A545
54. Gorshkov, V. N.; Tretiak, S.; Mozyrsky, D. Semiclassical Monte-Carlo approach for modeling non-adiabatic dynamics in extended molecules Nat. Commun. 2013, 4 2144
55. Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Conformational disorder in energy transfer: beyond Forster theory Phys. Chem. Chem. Phys. 2013, 15, 9245-9256
56. Domcke, W.; Yarkony, D. R. Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics Annu. Rev. Phys. Chem. 2012, 63, 325-352
57. Mahapatra, S. Excited electronic states and nonadiabatic effects in contemporary chemical dynamics Acc. Chem. Res. 2009, 42, 1004-1015
58. Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules Chem. Phys. Lett. 2013, 590, 208-213
59. Clark, J.; Nelson, T.; Tretiak, S.; Cirmi, G.; Lanzani, G. Femtosecond torsional relaxation Nat. Phys. 2012, 8, 225-231
60. Shoenlein, R. W.; Peteanu, L. A.; Mathies, R. A.; Shank, C. V. The 1st step in vision-femtosecond isomerization of rhodopsin Science 1991, 254, 412-415
61. Wu, C.; Malinin, S. V.; Tretiak, S.; Chernyak, V. Y. Exciton scattering and localization in branched dendrimeric structures Nat. Phys. 2006, 2, 631-635
62. Bolinger, J.; Traub, M.; Brazard, J.; Adachi, T.; Barbara, P.; Bout, D. V. Conformation and energy transfer in single conjugated polymers Acc. Chem. Res. 2012, 45, 1992-2001
63. Binder, R.; Wahl, J.; Romer, S.; Burghardt, I. Coherent exciton transport driven by torsional dynamics: a quantum dynamical study of phenylene-vinylene type conjugated systems Faraday Discuss. 2013, 163, 205
64. Forster, T. Ann. Phys. 1948, 437, 55-75
65. Mukamel, S. Photochemistry: Trees to trap photons Nature 1997, 388, 425-427
66. Swallen, S. F.; Zhu, Z.; Moore, J. S.; Kopelman, R. Correlated excimer formation and molecular rotational dynamics in phenylacetylene dendrimers J. Phys. Chem. B 2000, 104, 3988-3995
67. Rana, D.; Gangopadhyay, G. Steady-state spectral properties of dendrimer supermolecule as a light harvesting system Chem. Phys. Lett. 2001, 334, 314-324
68. Kopelman, R.; Shortreed, M.; Shi, Z.-Y.; Tan, W.; Moore, J. S.; Bar-Haim, A.; Klafter, J. Spectroscopic evidence for exciton localization in fractal antenna supermolecules Phys. Rev. Lett. 1997, 78, 1239-1242
69. Devadoss, C.; Bharathi, P.; Moore, J. S. Energy transfer in dendritic macromolecules: molecular size effects and the role of an energy gradient J. Am. Chem. Soc. 1996, 118, 9635-9644 Técnicas