Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S 1 and S 2 excited states of pyrimidine

Chemical Physics

Volumn 400, Issue , 2012, Pages 126-136

  Yang, Ling ^a,b,c   Zhu, Chaoyuan ^a   Yu, Jianguo ^c   Lin, Sheng Hsien ^a  

^a NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

^b HARBIN INSTITUTE OF TECHNOLOGY   (China)

^c BEIJING NORMAL UNIVERSITY   (China)

Author keywords

Absorption and fluorescence spectra; Franck Condon factors; Harmonic and anharmonic simulation; Reorganization energy; Vibronic spectra

Indexed keywords

EID: 84861234061     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2012.03.010     Document Type: Article

References (78)

1. J. Franck Trans. Faraday Soc. 21 1925 536
2. E.U. Condon Phys. Rev. 28 1926 1182
3. E.U. Condon Phys. Rev. 32 1928 872
4. F. Duschinsky Acta Physicochim. URSS 7 1937 551
5. T.E. Sharp, and H.M. Rosenstock J. Chem. Phys. 41 1964 3453
6. S.H. Lin J. Chem. Phys. 44 1966 3759
7. S.H. Lin, and R. Bersohn J. Chem. Phys. 44 1966 3768
8. S.H. Lin J. Chem. Phys. 58 1973 5760
9. L.S. Cederbaum, and W. Domcke J. Chem. Phys. 64 1976 603
10. E.V. Doktorov, I.A. Malkin, and V.I. Manko J. Mol. Spectrosc. 64 1977 302
11. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, and J.J.P. Stewart J. Am. Chem. Soc. 107 1985 3902
12. M. Roche Chem. Phys. Lett. 168 1990 556
13. S.Y. Lee J. Phys. Chem. - US 9 4 1990 4420
14. D.C. Todd, G.R. Fleming, and J.M. Jean J. Chem. Phys. 97 1992 8915
15. F. Zerbetto J. Phys. Chem. - US 9 8 1994 13157
16. P.T. Ruhoff Chem. Phys. 186 1994 355
17. P.A. Malmqvist, and N. Forsberg Chem. Phys. 228 1998 227
18. T. Muller, P.H. Vaccaro, F. Perez-Bernal, and F. Iachello J. Chem. Phys. 111 1999 5038
19. D.K.W. Mok, E.P.F. Lee, F.T. Chau, D.C. Wang, and J.M. Dyke J. Chem. Phys. 113 2000 5791
20. P.T. Ruhoff, and M.A. Ratner Int. J. Quant. Chem. 77 2000 383
21. S. Schumm, M. Gerhards, and K. Kleinermanns J. Phys. Chem. A 104 2000 10648
22. J.R. Reimers J. Chem. Phys. 115 2001 9103
23. V. Zazubovich, I. Tibe, and G.J. Small J. Phys. Chem. B 105 2001 12410
24. S.H. Lin, C.H. Chang, K.K. Liang, R. Chang, Y.J. Shiu, J.M. Zhang, T.S. Yang, M. Hayashi, and F.C. Hsu Adv. Chem. Phys. 121 2002 1
25. H. Kikuchi, M. Kubo, N. Watanabe, and H. Suzuki J. Chem. Phys. 119 2003 729
26. H. Hwang, and P.J. Rossky J. Phys. Chem. A 108 2004 2607
27. J.M. Luis, D.M. Bishop, and B. Kirtman J. Chem. Phys. 120 2004 813
28. A. Hazra, H.H. Chang, and M. Nooijen J. Chem. Phys. 121 2004 2125
29. M. Dierksen, and S. Grimme J. Phys. Chem. A 108 2004 10225
30. M. Dierksen, and S. Grimme J. Chem. Phys. 122 2005 244101
31. S. Yeganeh, and M.A. Ratner J. Chem. Phys. 124 2006 044108
32. I. Pugliesi, and K. Muller-Dethlefs J. Phys. Chem. A 110 2006 4657
33. I. Pugliesi, and K. Muller-Dethlefs J. Phys. Chem. A 110 2006 13045
34. T. Petrenko, O. Krylova, F. Neese, and M. Sokolowski New J. Phys. 11 2009 015001
35. C.Y. Zhu, K.K. Liang, M. Hayashi, and S.H. Lin Chem. Phys. 358 2009 137
36. K.K. Innes, J.P. Byrne, and I.G. Ross J. Mol. Spectrosc. 22 1967 125
37. K.K. Innes, I.G. Ross, and W.R. Moomaw J. Mol. Spectrosc. 132 1988 492
38. A.D. Boese, and J.M.L. Martin J. Phys. Chem. A 108 2004 3085
39. A. Bolovinos, P. Tsekeris, J. Philis, E. Pantos, and G. Andritsopoulos J. Mol. Spectrosc. 103 1984 240
40. I. Yamazaki, T. Murao, T. Yamanaka, and K. Yoshihara Faraday Discuss. Chem. Soc. 75 1983 395
41. M. Chachisvilis, and A.H. Zewail J. Phys. Chem. A 103 1999 7408
42. Z.-L. Cai, and J.R. Reimers J. Phys. Chem. A 104 2000 8389
43. P. Wormell, and J.E. Gready Chem. Phys. 179 1994 55
44. P.L. Muiño, and P.R. Callis J. Chem. Phys. 100 1994 4093
45. H. Wang, C. Zhu, J.-G. Yu, and S.H. Lin J. Phys. Chem. A 113 2009 14407
46. D.-Y. Wu, M. Hayashi, Y.J. Shiu, K.K. Liang, C.H. Chang, and S.H. Lin J. Chin. Chem. Soc. 50 2003 735
47. R. He, C. Zhu, C.-H. Chin, and S.H. Lin Sci. China Ser. B - Chem. 51 2008 1166
48. R. He, C. Zhu, C.-H. Chin, and S.H. Lin Chem. Phys. Lett. 476 2009 19
49. M.H. Palmer, I.C. Walker, M.F. Guest, and A. Hopkirk Chem. Phys. 147 1990 19
50. F. Ferreira da Silva, D. Almeida, G. Martins, A.R. Milosavljević, B.P. Marinković, S.V. Hoffmann, N.J. Mason, Y. Nunes, G. Garcia, and P. Limão-Vieira Phys. Chem. Chem. Phys. 12 2010 6717
51. A.E.W. Knight, C.M. Lawburgh, and C.S. Parmenter J. Chem. Phys. 63 1975 4336
52. Y. Li, J. Wan, and X. Xu J. Comput. Chem. 28 2007 1658
53. J.E. Del Bene, J.D. Watts, and R.J. Bartlett J. Chem. Phys. 106 1997 6051
54. M. Nooijen Spectrochim. Acta Part A 55 1999 539
55. A. Öhrn, and O. Christiansen Phys. Chem. Chem. Phys. 3 2001 730
56. K.V. Berezin, L.M. Babkov, and M.A. Kovner J. Struct. Chem. 38 1997 281
57. G. Fischer, Z.-L. Cai, J.R. Reimers, and P. Wormell J. Phys. Chem. A 107 2003 3093
58. P.-A. Malmqvist, B.O. Roos, M.P. Fülscher, and A.P. Rendell Chem. Phys. 162 1992 359
59. F. Billes, H. Mikosch, and S. Holly J. Mol. Struct. (THEOCHEM) 423 1998 225
60. Y. Luo, H. Ågren, S. Knuts, and P. Jorgensen Chem. Phys. Lett. 213 1993 356
61. L. Åsbrink, C. Fridh, B.Ö. Jonsson, and E. Lindholm Int. J. Mass Spectrom. Ion Phys. 8 1972 215
62. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
63. G. Karlström, R. Lindh, P.-Å. Malmqvist, B.O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo Comput. Mater. Sci. 28 2003 222
64. T.H. Dunning Jr., and R.J. Harrison J. Chem. Phys. 96 1992 6796
65. J.F. Stanton, and R.J. Bartlett J. Chem. Phys. 98 1993 7029
66. 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, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
67. S. Cradock, P.B. Liescheski, D.W.H. Rankin, and H.E. Robertson J. Am. Chem. Soc. 110 1988 2758
68. L. Fernholt, and C. Romming Acta Chem. Scand. Ser. A 32 1978 271
69. M. Riese, and J. Grotemeyer Anal. Bioanal. Chem. 386 2006 59
70. R.C. Lord, A.L. Marston, and F.A. Miller Spectrochim. Acta 9 1957 113
71. M.P. Fülscher, K. Andersson, and B.O. Roos J. Phys. Chem. 96 1992 9204
72. W.J. Buma, M.C.J.M. Donckers, and E.J.J. Groenen J. Am. Chem. Soc. 114 1992 9544
73. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454
74. D.J. Tozer, R.D. Amos, N.C. Handy, B.O. Roos, and L. Serrano- Andrés Mol. Phys. 97 1999 859
75. R.L. Ellis, G. Kuehnlenz, and H.H. Jaffé Theor. Chim. Acta (Berl) 26 1972 131
76. D. Hegarty, and M.A. Robb Mol. Phys. 38 1979 1795
77. Z.-L. Cai, and J.R. Reimers J. Phys. Chem. A 109 2005 1576
78. H. Eyring, S.H. Lin, and S.M. Lin Basic Chemical Kinetics 1980 Wiley New York