Fluorescence of the perylene radical cation and an inaccessible D 0 / D1 conical intersection: An MMVB, RASSCF, and TD-DFT computational study

Journal of Chemical Physics

Volumn 132, Issue 4, 2010, Pages

  Tokmachev, Andrei M ^a   Boggio Pasqua, Martial ^b   Mendive Tapia, David ^a   Bearpark, Michael J ^a   Robb, Michael A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b UNIVERSITÉ DE TOULOUSE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL STUDIES; CONDENSED PHASE; CONICAL INTERSECTION; CRITICAL POINTS; DFT CALCULATION; ENERGY GRADIENTS; GEOMETRY OPTIMIZATION; HYBRID FORCE FIELDS; PERYLENES; PHOTOPHYSICS; RADICAL CATIONS; VALENCE BONDS;

ELECTRON TRANSITIONS; ELECTRONIC STATES; EQUATIONS OF STATE; INTERSECTIONS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SULFUR COMPOUNDS;

POSITIVE IONS;

EID: 75749155067     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3278545     Document Type: Article

References (75)

1. W. W. Duley, Faraday Discuss. FDISE6 0301-7249 133, 415 (2006). 10.1039/b516323d (Pubitemid 44684594)
2. J. S. Mathis, P. G. Mezger, and N. Panagia, Astron. Astrophys. AAEJAF 0004-6361 128, 212 (1983).
3. L. J. Allamandola, A. G. G. M. Tielens, and J. R. Barker, Astrophys. J., Suppl. Ser. APJSA2 0067-0049 71, 733 (1989) 10.1086/191396; L. J. Allamandola, A. G. G. M. Tielens, and J. R. Barker, Astrophys. J. ASJOAB 0004-637X 290, L25 (1985). 10.1086/184435
4. S. Iglesias-Groth, A. Manchado, D. A. García-Hernández, J. I. González Hernández, and D. L. Lambert, Astrophys. J. ASJOAB 0004-637X 685, L55 (2008). 10.1086/592349
5. T. P. Snow, Spectochim. Acta, Part A 57, 615 (2001) (and references therein). 10.1016/S1386-1425(00)00432-7
6. L. Zhao, R. Lian, I. A. Shkrob, R. A. Crowell, S. Pommeret, E. L. Chronister, A. D. Liu, and A. D. Trifunac, J. Phys. Chem. A JPCAFH 1089-5639 108, 25 (2004). 10.1021/jp021832h
7. F. Salama and L. J. Allamandola, J. Chem. Phys. JCPSA6 0021-9606 94, 6964 (1991) 10.1063/1.460230
8. F. Salama and L. J. Allamandola, Astrophys. J. ASJOAB 0004-637X 395, 301 (1992) 10.1086/171652
9. F. Salama and L. J. Allamandola, Nature (London) NATUAS 0028-0836 358, 42 (1992) 10.1038/358042a0
10. F. Salama, C. Joblin, and L. J. Allamandola, J. Chem. Phys. JCPSA6 0021-9606 101, 10252 (1994) 10.1063/1.467905
11. R. Ruiterkamp, T. Halasinski, F. Salama, B. H. Foing, L. J. Allamandola, W. Schmidt, and P. Ehrenfreund, Astron. Astrophys. AAEJAF 0004-6361 390, 1153 (2002) 10.1051/0004-6361:20020478
12. X. D. F. Chillier, B. M. Stone, C. Joblin, F. Salama, and L. J. Allamandola, J. Chem. Phys. JCPSA6 0021-9606 116, 5725 (2002) 10.1063/1.1456027 (Pubitemid 34435876)
13. T. M. Halasinski, J. L. Weisman, R. Ruiterkamp, T. J. Lee, F. Salama, and M. Head-Gordon, J. Phys. Chem. A JPCAFH 1089-5639 107, 3660 (2003) 10.1021/jp027394w
14. G. Rouilĺ, M. Arold, A. Staicu, S. Krasnokutski, F. Huisken, T. Henning, X. Tan, and F. Salama, J. Chem. Phys. JCPSA6 0021-9606 126, 174311 (2007). 10.1063/1.2727467 (Pubitemid 46717790)
15. L. Biennier, F. Salama, L. J. Allamandola, and J. J. Scherer, J. Chem. Phys. JCPSA6 0021-9606 118, 7863 (2003) 10.1063/1.1564044
16. D. Romanini, L. Biennier, F. Salama, A. Kachanov, L. J. Allamandola, and F. Stoeckel, Chem. Phys. Lett. CHPLBC 0009-2614 303, 165 (1999). 10.1016/S0009-2614(99)00210-9
17. P. Bŕchignac and T. Pino, Astron. Astrophys. AAEJAF 0004-6361 343, L49 (1999)
18. T. Pino, N. Boudin, and P. Bŕchignac, J. Chem. Phys. JCPSA6 0021-9606 111, 7337 (1999). 10.1063/1.480105
19. F. Negri and M. Z. Zgierski, J. Chem. Phys. JCPSA6 0021-9606 100, 1387 (1994). 10.1063/1.466617
20. S. Hirata, T. J. Lee, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 111, 8904 (1999) 10.1063/1.480235
21. S. Hirata, M. Head-Gordon, J. Szczepanski, and M. Vala, J. Phys. Chem. A JPCAFH 1089-5639 107, 4940 (2003) 10.1021/jp0301913
22. J. L. Weisman, T. J. Lee, F. Salama, and M. Head-Gordon, Astrophys. J. ASJOAB 0004-637X 587, 256 (2003) 10.1086/368103 (Pubitemid 37072630)
23. J. L. Weisman, A. Mattioda, T. J. Lee, D. M. Hudgins, L. J. Allamandola, C. W. Bauschlicher, and M. Head-Gordon, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 109 (2005). 10.1039/b415502e (Pubitemid 40143833)
24. G. Malloci, G. Mulas, and C. Joblin, Astron. Astrophys. AAEJAF 0004-6361 426, 105 (2004) 10.1051/0004-6361:20040541
25. G. Malloci, G. Mulas, G. Cappellini, and C. Joblin, Chem. Phys. CMPHC2 0301-0104 340, 43 (2007). 10.1016/j.chemphys.2007.07.046
26. T. Andruniow and M. Pawlikowski, Chem. Phys. CMPHC2 0301-0104 236, 25 (1998). 10.1016/S0301-0104(98)00206-7 (Pubitemid 128129838)
27. B. E. Applegate and T. A. Miller, J. Chem. Phys. JCPSA6 0021-9606 117, 10654 (2002). 10.1063/1.1520531
28. T. Bally, C. Carra, M. P. Fülscher, and Z. Zhu, J. Chem. Soc., Perkin Trans. 2 JCPKBH 0300-9580 1998, 1759. 10.1039/a802861c
29. K. F. Hall, M. Boggio-Pasqua, M. J. Bearpark, and M. A. Robb, J. Phys. Chem. A JPCAFH 1089-5639 110, 13591 (2006). 10.1021/jp064711g (Pubitemid 46196896)
30. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995), pp. 182-186;
31. L. Blancafort, F. Ogliaro, M. Olivucci, M. A. Robb, M. J. Bearpark, and A. Sinicropi, in Computational Methods in Photochemistry, edited by, A. G. Kutateladze, (CRC, Boca Raton, FL, 2005)
32. M. A. Robb, M. Garavelli, M. Olivucci, and F. Bernardi, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley-VCH, New York, 2000)
33. F. Bernardi, M. Olivucci, and M. A. Robb, Chem. Soc. Rev. CSRVBR 0306-0012 25, 321 (1996) 10.1039/cs9962500321
34. D. R. Yarkony, Rev. Mod. Phys. RMPHAT 0034-6861 68, 985 (1996). 10.1103/RevModPhys.68.985
35. A. M. Tokmachev, M. Boggio-Pasqua, M. J. Bearpark, and M. A. Robb, J. Phys. Chem. A JPCAFH 1089-5639 112, 10881 (2008). 10.1021/jp8044109
36. J. -C. Gumy and E. Vauthey, J. Phys. Chem. A JPCAFH 1089-5639 101, 8575 (1997). 10.1021/jp972066v
37. P. Brodard, A. Sarbach, J. -C. Gumy, T. Bally, and E. Vauthey, J. Phys. Chem. A JPCAFH 1089-5639 105, 6594 (2001). 10.1021/jp010808l (Pubitemid 35378081)
38. S. Pag̀s, B. Lang, and E. Vauthey, J. Phys. Chem. A JPCAFH 1089-5639 110, 7547 (2006). 10.1021/jp0615252 (Pubitemid 44024739)
39. C. Joblin, F. Salama, and L. Allamandola, J. Chem. Phys. JCPSA6 0021-9606 102, 9743 (1995). 10.1063/1.468793
40. C. Moutou, L. Verstraete, P. Bŕchignac, S. Piccirillo, and A. Ĺger, Astron. Astrophys. AAEJAF 0004-6361 319, 331 (1997).
41. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. JACSAT 0002-7863 114, 1606 (1992) 10.1021/ja00031a011
42. M. J. Bearpark, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. CHPLBC 0009-2614 217, 513 (1994) 10.1016/0009-2614(93)E1433-H
43. M. J. Bearpark, M. Boggio-Pasqua, and M. A. Robb, Theor. Chem. Acc. TCACFW 1432-881X 116, 670 (2006) (and references cited therein) 10.1007/s00214-006-0113-5 (Pubitemid 44286546)
44. J. P. Malrieu and D. Maynau, J. Am. Chem. Soc. JACSAT 0002-7863 104, 3021 (1982) 10.1021/ja00375a014
45. P. Durand and J. P. Malrieu, Adv. Chem. Phys. ADCPAA 0065-2385 67, 321 (1987). 10.1002/9780470142936.ch6
46. M. J. Bearpark, F. Ogliaro, T. Vreven, M. Boggio-Pasqua, M. J. Frisch, S. M. Larkin, M. Morrison, and M. A. Robb, J. Photochem. Photobiol., A JPPCEJ 1010-6030 190, 207 (2007). 10.1016/j.jphotochem.2007.05.008
47. M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Phys. Chem. A JPCAFH 1089-5639 101, 8395 (1997). 10.1021/jp971733h
48. M. J. Bearpark, P. Celani, F. Jolibois, M. Olivucci, M. A. Robb, and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 96, 645 (1999).
49. M. Boggio-Pasqua, M. A. Robb, and M. J. Bearpark, J. Phys. Chem. A JPCAFH 1089-5639 109, 8849 (2005). 10.1021/jp053354r (Pubitemid 41464140)
50. M. J. Bearpark and M. Boggio-Pasqua, Theor. Chem. Acc. TCACFW 1432-881X 110, 105 (2003). 10.1007/s00214-003-0461-3 (Pubitemid 37229645)
51. K. F. Hall, A. M. Tokmachev, M. J. Bearpark, M. Boggio-Pasqua, and M. A. Robb, J. Chem. Phys. JCPSA6 0021-9606 127, 134111 (2007). 10.1063/1.2770719 (Pubitemid 47531606)
52. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. A. Jensen, J. Chem. Phys. JCPSA6 0021-9606 89, 2185 (1988) 10.1063/1.455063
53. P. A. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. JPCHAX 0022-3654 94, 5477 (1990). 10.1021/j100377a011
54. B. G. Levine, C. Ko, J. Quenneville, and T. J. Martinez, Mol. Phys. MOPHAM 0026-8976 104, 1039 (2006) 10.1080/00268970500417762
55. F. Cordova, L. J. Doriol, A. Ipatov, and M. E. Casida, J. Chem. Phys. JCPSA6 0021-9606 127, 164111 (2007). 10.1063/1.2786997 (Pubitemid 350094832)
56. M. J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M. A. Robb, B. R. Smith, and T. Vreven, J. Am. Chem. Soc. JACSAT 0002-7863 118, 169 (1996). 10.1021/ja9514555
57. F. Jolibois, M. J. Bearpark, S. Klein, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. JACSAT 0002-7863 122, 5801 (2000). 10.1021/ja992717w (Pubitemid 30432283)
58. M. Boggio-Pasqua, M. Ravaglia, M. J. Bearpark, M. Garavelli, and M. A. Robb, J. Phys. Chem. A JPCAFH 1089-5639 107, 11139 (2003). 10.1021/jp036862e
59. M. Garavelli, F. Ruggeri, F. Ogliaro, M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Comput. Chem. JCCHDD 0192-8651 24, 1357 (2003). 10.1002/jcc.10278
60. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian Development Version, Revision G.01, Gaussian, Inc., Wallingford, CT, 2007.
61. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2002.6, R. Lindh, M. Schütz, P. Celani
62. S. Hirata, C. -G. Zhan, E. Apr̀, T. L. Windus, and D. A. Dixon, J. Phys. Chem. A JPCAFH 1089-5639 107, 10154 (2003). 10.1021/jp035667x
63. E. J. Bylaska, W. A. de Jong, N. Govind, NWCHEM, version 5.1, Richland, 2007.
64. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 56, 2257 (1972) 10.1063/1.1677527
65. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta TCHAAM 0040-5744 28, 213 (1973). 10.1007/BF00533485
66. J. Szczepanski, C. Chapo, and M. Vala, Chem. Phys. Lett. CHPLBC 0009-2614 205, 434 (1993). 10.1016/0009-2614(93)87147-U
67. M. Kasha, Discuss. Faraday Soc. DFSOAW 0014-7664 9, 14 (1950) 10.1039/df9500900014
68. N. J. Turro, V. Ramamurthy, W. Cherry, and W. Farneth, Chem. Rev. 78, 125 (1978). 10.1021/cr60312a003
69. See supplementary material at http://dx.doi.org/10.1063/1.3278545 E-JCPSA6-132-011002 for Cartesian coordinates of all optimized structures with MMVB, RASSCF, and TD-DFT, MMVB energies and charge distributions characterizing the different electronic states (Tables S1 and S2), RASSCF and TD-DFT energies (Tables S3 and S4), structures of optimized critical points with MMVB, RASSCF, and TD-DFT (Fig. S1), and complementary information about the Cs transition state (Fig. S2).
70. R. Boschi, J. N. Murrell, and W. Schmidt, Faraday Discuss. Chem. Soc. FDCSB7 0301-7249 54, 116 (1972) 10.1039/dc9725400116
71. R. Boschi, E. Clar, and W. Schmidt, J. Chem. Phys. JCPSA6 0021-9606 60, 4406 (1974). 10.1063/1.1680919
72. T. Shida, in Electronic Absorption Spectra of Radical Ions, Physical Science Data Vol. 34 (Elsevier, Amsterdam, 1988).
73. Z. H. Khan, Spectrochim. Acta, Part A SAMCAS 0584-8539 45, 253 (1989). 10.1016/0584-8539(89)80132-1
74. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 95, 1862 (1991). 10.1063/1.461036
75. V. L. Ermolaev, Russ. Chem. Rev. RCRVAB 0036-021X 70, 471 (2001). 10.1070/RC2001v070n06ABEH000657