Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules

Journal of Physical Chemistry B

Volumn 115, Issue 18, 2011, Pages 5402-5414

  Nelson, Tammie ^a   Fernandez Aberti, Sebastian ^b   Chernyak, Vladimir ^c   Roitberg, Adrian E ^d   Tretiak, Sergei ^a  

^a CENTER FOR INTEGRATED NANOTECHNOLOGIES   (United States)

^b UNIVERSIDAD NACIONAL DE QUILMES   (Argentina)

^c WAYNE STATE UNIVERSITY   (United States)

^d UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; DYNAMICS; ELECTRIC SWITCHES; ENERGY HARVESTING; ENERGY TRANSFER; MOLECULAR DYNAMICS; OLIGOMERS; PHOTOEXCITATION; POLYPHENYLENE VINYLENE; QUANTUM CHEMISTRY; QUANTUM THEORY; RELAXATION OSCILLATORS;

BOND LENGTH ALTERNATION; CHARGE SEPARATIONS; COLLECTIVE ELECTRONIC OSCILLATORS; COMPLEX PROCESSES; CONJUGATED MOLECULES; ELECTRICAL ENERGY; ELECTRONIC EXCITATION; EXCITED-STATE DYNAMICS; FEMTOSECOND TIME SCALE; INTRABAND RELAXATION; LIGHT-HARVESTING; LOW TEMPERATURES; MANY-BODY EFFECT; MOLECULAR DYNAMICS MODELING; MOLECULAR MATERIALS; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; NON-ADIABATIC PROCESS; NUCLEAR MOTIONS; OPTICALLY ACTIVE; PHOTO-INDUCED; PHOTOEXCITATION ENERGY; PHOTOINDUCED DYNAMICS; PICOSECOND TIME SCALE; QUANTUM TRANSITIONS; ROOM TEMPERATURE; SPATIAL EVOLUTION; SURFACE HOPPING; ULTRA-FAST; VIBRONIC RELAXATION;

EXCITED STATES;

EID: 79958200894     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp109522g     Document Type: Article

References (115)

1. Kamat, P. V. J. Phys. Chem. C 2007, 111, 2834-2860.
2. Nozik, A. J. Chem. Phys. Lett. 2008, 457,3-11.
3. Schaller, R. D.; Sykora, M.; Pietryga, J. M.; Klimov, V. I. Nano Lett. 2006, 6, 424-429.
4. Bang, J. H.; Kamat, P. V. ACS Nano 2009, 3, 1467-1476.
5. Chua, L. L.; Zaumseil, J.; Chang, J. F.; Ou, E. C. W.; Ho, P. K. H.; Sirringhaus, H.; Friend, R. H. Nature 2005, 434, 194-199.
6. Jia, Z.; Yi, C. Small 2007, 3, 1322.
7. Klimov, V. I.; Ivanov, S. A.; Nanda, J.; Achermann, M.; Bezel, I.; McGuire, J. A.; Piryatinski, A. Nature 2007, 447, 441-446.
8. Satishkumar, B. C.; Brown, L. O.; Gao, Y.; Wang, C. C.; Wang, H. L.; Doorn, S. K. Nature Nanotechnol. 2007, 2, 560.
9. Thomas, S.; Joly, G.; Swager, T. Chem. Rev. 2007, 107, 1339-1386.
10. Wang, D. L.; Gong, X.; Heeger, P. S.; Rininsland, F.; Bazan, G. C.; Heeger, A. J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99,49-53.
11. Scholes, G. D. ACS Nano 2008, 2, 523-537.
12. Scholes, G. D.; Rumbles, G. Nature Mater. 2006, 5, 683-696.
13. Baldo, M. A.; Thompson, M. E.; Forrest, S. R Nature 2000, 403, 750-753.
14. 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.; Brédas, J. L.; Logdlund, M.; Salaneck, W. R. Nature 1999, 397, 121-128.
15. Bredas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Acc. Chem. Res. 2009, 42, 1691-1699.
16. BarHaim, A.; Klafter, J.; Kopelman, R J. Am. Chem. Soc. 1997, 119, 6197-6198.
17. Kuroda, D. G.; Singh, C. P.; Peng, Z.; Kleiman, V. D. Science 2009, 326, 263-7.
18. Granstrom, M.; Petritsch, K.; Arias, A. C.; Lux, A.; Andersson, M. R.; Friend, R. H. Nature 1998, 395, 257-260.
19. Yu, G.; Gao, J.; Hummelen, J. C.; Wudl, F.; Heeger, A. J. Science 1995, 270, 1789-1791.
20. Ho, P. K. H.; Kim, J. S.; Burroughes, J. H.; Becker, H.; Li, S. F. Y.; Brown, T. M.; Cacialli, F.; Friend, R. H. Nature 2000, 404, 481-484.
21. Cao, Y.; Parker, I. D.; Yu, G.; Zhang, C.; Heeger, A. J. Nature 1999, 397, 414-417.
22. Pei, Q. B.; Yu, G.; Zhang, C.; Yang, Y.; Heeger, A. J. Science 1995, 269, 1086-1088.
23. Murphy, A.; Frechet, J. Chem. Rev. 2007, 107, 1066-1096.
24. Yang, Y.; Heeger, A. J. Nature 1994, 372, 344-346.
25. Lee, K.; Povlich, L. K.; Kim, J. Analyst 2010, 135, 2179-2189.
26. Menard, E.; Meitl, M.; Sun, Y.; Park, J.-U.; Shir, D.-L.; Nam, Y.-S.; Jeon, S.; Rogers, J. Chem. Rev. 2007, 107, 1117-1160.
27. Sirringhaus, H.; Kawase, T.; Friend, R. H.; Shimoda, T.; Inbasekaran, M.; Wu, W.; Woo, E. P. Science 2000, 290, 2123-2126.
28. Karabunarliev, S.; Baumgarten, M.; Bittner, E.; Mullen, K. J. Chem. Phys. 2000, 113, 11372-11381.
29. Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Phys. Rev. Lett. 2002, 89, 097402.
30. Bredas, J. L.; Street, G. B. Acc. Chem. Res. 1985, 18, 309-315.
31. Niklasson, A. M. N.; Steneted, P.; Odell, A.; Bock, N.; Challacombe, M.; Tymczak, C. J.; Holmstrom, E.; Guishan, Z.; Weber, V. J. Chem. Phys. 2009, 130, 214109.
32. Karabunarliev, S.; Baumgarten, M.; Mullen, K. J. Phys. Chem. A 2000, 104, 8236-8243.
33. Molnar, F.; Ben-Nun, M.; Martinez, T. J.; Schulten, K. J. Mol. Struct. Theochem 2000, 506, 169-178.
34. Franco, I.; Tretiak, S. J. Am. Chem. Soc. 2004, 126, 12130-12140.
35. Gambetta, A.; Manzoni, C.; Menna, E.; Meneghetti, M.; Cerullo, G.; Lanzani, G.; Tretiak, S.; Piryatinski, A.; Saxena, A.; Martin, R. L.; Bishop, A. R. Nature Phys. 2006, 2, 515-20.
36. Martinez, T. J. Acc. Chem. Res. 2006, 39, 119-126.
37. Domcke, W.; Yarkony, D.; Koppel, H. Conical intersections: electronic structure, dynamics and spectroscopy; World Scientific Pub Co. Inc.: Singapore, 2004.
38. Virshup, A. M.; Punwong, C.; Pogorelov, T. V.; Lindquist, B. A.; Ko, C.; Martinez, T.J. J. Phys. Chem. B 2009, 113, 3280-3291.
39. Piryatinski, A.; Stepanov, M.; Tretiak, S.; Chernyak, V. Phys. Rev. Lett. 2005, 95, 223001.
40. Gao, J. L.; Truhlar, D. G. Annu. Rev. Phys. Chem. 2002, 53, 467-505.
41. Makri, N. Annu. Rev. Phys. Chem. 1999, 50, 167-191.
42. Levine, B. G.; Martinez, T. J. Annu. Rev. Phys. Chem. 2007, 58, 613-634.
43. Haobin, W.; Thoss, M. J. Chem. Phys. 2003, 119, 1289-1299.
44. Manthe, U. J. Chem. Phys. 2008, 128, 164116.
45. Worth, G. A. J. Chem. Phys. 2000, 112, 8322-8329.
46. Tully, J. J. Chem. Phys. 1990, 93, 1061-1071.
47. Drukker, K. J. Comput. Phys. 1999, 153, 225-272.
48. Li, X.; Tully, J.; Schlegel, H.; Frisch, M. J. Chem. Phys. 2005, 123, 84106-1-7.
49. Lan, Z.; Fabiano, E.; Thiel, W. J. Phys. Chem. B 2009, 113, 3548-3555.
50. Fabiano, E.; Keal, T. W.; Thiel, W. Chem. Phys. 2008, 349, 334-347.
51. Granucci, G.; Persico, M. J. Chem. Phys. 2007, 126, 134114.
52. Granucci, G.; Persico, M.; Toniolo, A. J. Chem. Phys. 2001, 114, 10608.
53. Singh, J.; Bittner, E. R.; Beljonne, D.; Scholes, G. D. J. Chem. Phys. 2009, 131, 194905.
54. Prezhdo, O. V.; Duncan, W. R.; Prezhdo, V. V. Prog. Surf. Sci. 2009, 84, 30-68.
55. Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Phys. Rev. Lett. 2005, 95, 163001.
56. Duncan, W. R.; Prezhdo, O. V. Annu. Rev. Phys. Chem. 2007, 58, 143-184.
57. Habenicht, B. F.; Prezhdo, O. V. Nature Nanotechnol. 2008, 3, 190-191.
58. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: USA, 1990.
59. Fernandez-Alberti, S.; Kleiman, V. D.; Tretiak, S.; Roitberg, A. E. J. Phys. Chem. A 2009, 113, 7535-7542.
60. Fernandez-Alberti, S.; Kleiman, V. D.; Tretiak, S.; Roitberg, A. E. J. Phys. Chem. Lett. 2010, 1 , 2699-2704.
61. Lira-Cantu, M.; Krebs, F. Sol. Energy Mater. Sol. Cells 2006, 90, 2076-2086.
62. Frolov, S. V.; Bao, Z.; Wohlgenannt, M.; Vardeny, Z. V. Phys. Rev. Lett. 2000, 85, 2196-2199.
63. Cornil, J.; Beljonne, D.; Shuai, Z.; Hagler, T. W.; Campbell, I.; Bradley, D. D. C.; Brédas, J. L.; Spangler, C. W.; Mullen, K. Chem. Phys. Lett. 1995, 247, 425-432.
64. Tretiak, S.; Mukamel, S. Chem. Rev. 2002, 102, 3171-3212.
65. Mukamel, S.; Tretiak, S.; Wagersreiter, T.; Chernyak, V. Science 1997, 277, 781-787.
66. Ridley, J.; Zerner, M. C. Theor. Chim. Acta 1973, 32, 111-134.
67. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
68. Thouless, D. J. The Quantum MechanicsOf Many-Body Systems; Academic Press: New York, 1972.
69. Davidson, E. R. Reduced Density Matrices in Quantum Chemistry; Academic Press: New York, 1976.
70. Davidson, E. R J. Comput. Phys. 1975, 17,87-94.
71. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224.
72. Chernyak, V.; Schulz, M. F.; Mukamel, S.; Tretiak, S.; Tsiper, E. V. J. Chem. Phys. 2000, 113,36-43.
73. Tretiak, S.; Isborn, C.; Niklasson, A.; Challacombe, M. J. Chem. Phys. 2009, 130, 054111.
74. Rettrup, S. J. Comput. Phys. 1982, 45, 100-107.
75. Ring, P.; Schuck, P. The Nuclear Many-BodyProblem; Springer-Verlag: New York, 1980.
76. Chernyak, V.; Mukamel, S. J. Chem. Phys. 1996, 104, 444-459.
77. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; McGraw-Hill: New York, 1989.
78. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. J. Chem. Phys. 1999, 111, 10774-10786.
79. Tretiak, S.; Chernyak, V.; Mukamel, S. J. Am. Chem. Soc. 1997, 119, 11408-11419.
80. Bazan, G. C.; Oldham, W. J.; Lachicotte, R. J.; Tretiak, S.; Chernyak, V.; Mukamel, S. J. Am. Chem. Soc. 1998, 120, 9188-9204.
81. Tretiak, S.; Chernyak, V.; Mukamel, S. Int. J. Quantum Chem. 1998, 70, 711-727.
82. Tretiak, S.; Chernyak, V.; Mukamel, S. Phys. Rev. Lett. 1996, 77, 4656-4659.
83. Tretiak, S.; Chernyak, V.; Mukamel, S. Chem. Phys. Lett. 1998, 287,75-82.
84. Schulz, M.; Tretiak, S.; Chernyak, V.; Mukamel, S. J. Am. Chem. Soc. 2000, 122, 452-459.
85. Tretiak, S.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 1998, 102, 3310-3315.
86. Poliakov, E. Y.; Chernyak, V.; Tretiak, S.; Mukamel, S. J. Chem. Phys. 1999, 110, 8161-8175.
87. Minami, T.; Tretiak, S.; Chernyak, V.; Mukamel, S. J. Lumin. 2000, 87-9, 115-118.
88. Tretiak, S.; Middleton, C.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 2000, 104, 4519-4528.
89. Tretiak, S.; Middleton, C.; Chernyak, V.; Mukamel, S. J. Phys. Chem. B 2000, 104, 9540-9553.
90. Tretiak, S.; Chernyak, V. J. Chem. Phys. 2003, 119, 8809-8823.
91. Tretiak, S.; Igumenshchev, K.; Chernyak, V. Phys. Rev. B 2005, 71, 33201.
92. Igumenshchev, K. I.; Tretiak, S.; Chernyak, V. Y. J. Chem. Phys. 2007, 127,1-10.
93. Furche, F. J. Chem. Phys. 2001, 114, 5982-5992.
94. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433-7447.
95. Tretiak, S.; Chernyak, V. J. Chem. Phys. 2003, 119, 8809-8823.
96. Chernyak, V.; Mukamel, S. J. Chem. Phys. 2000, 112, 3572-3579.
97. Tommasini, M.; Chernyak, V.; Mukamel, S. Int. J. Quantum Chem. 2001, 85, 225-238.
98. Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 2185-2190.
99. Moran, A. M.; Kelley, A. M.; Tretiak, S. Chem. Phys. Lett. 2003, 367, 293-307.
100. Shreve, A. P.; Haroz, E. H.; Bachilo, S. M.; Weisman, R. B.; Tretiak, S.; Kilina, S.; Doorn, S. K. Phys. Rev. Lett. 2007, 98, 037405.
101. van Gunsteren, W. F.; Berendsen, H. J. C. Mol. Phys. 1982, 45, 637.
102. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637.
103. Paterlini, M.; Ferguson, D. Chem. Phys. 1998, 236, 243-252.
104. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran 77: the art of scientific computing, 2nd ed.; Cambridge University Press: New York, 1996.
105. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657-4667.
106. Parandekar, P. V.; Tully, J. C. J. Chem. Phys. 2005, 122, 094102.
107. Hull, T. E.; Enright, W.; Jackson, K. User's guide for DVERK - A subroutine for solving non-stiff ODEs; Technical Report 100, Department of Computer Science: University of Toronto: Canada, 1976.
108. IMSL MATH/LIBRARY Special Functions; Visual Numerics, Inc.: Houston, TX 77042, USA.
109. Pittner, J.; Lischka, H.; Barbatti, M. Chem. Phys. 2007, 356, 147-152.
110. Chandross, M.; Mazumdar, S. Phys. Rev. B 1997, 55, 1497-1504.
111. Baraldi, I.; Ginocchietti, G.; Mazzucato, U.; Spalletti, A. Chem. Phys. 2007, 337, 168-176.
112. Brazovskii, S.; Kirova, N.; Bishop, A. R.; Klimov, V.; McBranch, D.; Barashkov, N. N.; Ferraris, J. P. Opt. Mater. 1998, 9, 472-479.
113. Lukes, V.; Solc, R.; Barbatti, M.; Lischka, H.; Kauffmann, H.-F. J. Theor. Comput. Chem. 2010, 9, 249-263.
114. Fu, Y.; Shen, W.; Li, M. Polymer 2008, 49, 2614.
115. Send, R.; Furche, F. J. Chem. Phys. 2010, 132, No. 044107.