Electronic structures of low-lying Bu excited states in trans-oligoenes: Pariser-Parr-Pople and ab initio calculations

Journal of Chemical Physics

Volumn 135, Issue 13, 2011, Pages

  Zhang, Dawei ^a   Liu, Chungen ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO METHOD; BOND ORDERS; COMPLETE ACTIVE SPACE; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; ELECTRON HOLE SYMMETRY; FULL CONFIGURATION INTERACTION; GEOMETRY OPTIMIZATION; GROUND STATE GEOMETRY; INITIAL GUESS; MULTI REFERENCE; OSCILLATOR STRENGTHS; PERTURBATION THEORY; SECOND ORDERS; VALENCE BOND THEORY; VERTICAL EXCITATION ENERGY;

CALCULATIONS; CHEMICAL BONDS; ELECTRONIC STRUCTURE; INTERNET PROTOCOLS; OSCILLATORS (ELECTRONIC); PERTURBATION TECHNIQUES;

EXCITED STATES;

EID: 80054709064     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3643838     Document Type: Article

References (61)

1. C. K. Chiang, C. R. Fincher Jr., Y. W. Park, A. J. Heeger, H. Shirakawa, E. J. Louis, S. C. Gau, and A. G. MacDiarmid, Phys. Rev. Lett. 39, 1098 (1977). 10.1103/PhysRevLett.39.1098
2. H. Shirakawa, E. J. Louis, A. G. MacDiarmid, C. K. Chiang, and A. J. Heeger, J. Chem. Soc., Chem. Commun. 16, 578 (1977). 10.1039/c39770000578
3. C. K. Chiang, M. A. Druy, S. C. Gau, A. J. Heeger, E. J. Louis, A. G. MacDiarmid, Y. W. Park, and H. Shirakawa, J. Am. Chem. Soc. 100, 1013 (1978). 10.1021/ja00471a081
4. D. Ghosh, J. Hachmann, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 128, 144117 (2008). 10.1063/1.2883976 (Pubitemid 351537153)
5. K. Schulten, I. Ohmine, and M. Karplus, J. Chem. Phys. 64, 4422 (1976). 10.1063/1.432121
6. P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986). 10.1063/1.451442
7. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466 (1953). 10.1063/1.1698929
8. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953). 10.1063/1.1699030
9. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953). 10.1039/tf9534901375
10. Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao, Chem. Phys. Lett. 400, 425 (2004). 10.1016/j.cplett.2004.10.141
11. H. Nagae and Y. Koyama, Chem. Phys. 373, 145 (2010). 10.1016/j.chemphys. 2010.05.030
12. R. M. Gavin and S. A. Rice, J. Chem. Phys. 60, 3231 (1974). 10.1063/1.1681512
13. T. Sashima, Y. Koyama, T. Yamada, and H. Hashimoto, J. Phys. Chem. B 104, 5011 (2000). 10.1021/jp994185b
14. J.-P. Zhang, T. Inaba, and Y. Koyama, J. Mol. Struct. 598, 65 (2001). 10.1016/S0022-2860(01)00806-7 (Pubitemid 33063837)
15. Y. Koyama, F. S. Rondonuwu, R. Fujii, and Y. Watanabe, Biopolymers 74, 2 (2004). 10.1002/bip.20034
16. Y. Koyama, Y. Kakitani, T. Miki, R. Christiana, and H. Nagae, Int. J. Mol. Sci. 11, 1888 (2010). 10.3390/ijms11041888
17. J. L. Brdas, M. Dory, and J. M. Andr, J. Chem. Phys. 83, 5242 (1985). 10.1063/1.449738
18. P. Tavan and K. Schulten, Phys. Rev. B 36, 4337 (1987). 10.1103/PhysRevB.36.4337
19. W. Wu, D. Danovich, A. Shurki, and S. Shaik, J. Phys. Chem. A 104, 8744 (2000). 10.1021/jp000847h
20. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501 (2008), and references therein. 10.1021/ct8001738
21. R. L. Christensen, M. G. I. Galinato, E. F. Chu, J. N. Howard, R. D. Broene, and H. A. Frank, J. Phys. Chem. A 112, 12629 (2008). 10.1021/jp8060202
22. G. Orlandi, F. Zerbetto, and M. Z. Zgierski, Chem. Rev. 91, 867 (1991). 10.1021/cr00005a012
23. L. Serrano-Andrés, M. Merchn, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993). 10.1063/1.465071
24. L. Serrano-Andrés, R. Lindh, B. O. Roos, and M. Merchn, J. Phys. Chem. 97, 9360 (1993). 10.1021/j100139a018
25. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972). 10.1021/ja00771a014
26. D. W. Zhang, Z. X. Qu, C. G. Liu, and Y. S. Jiang, J. Chem. Phys. 134, 024114 (2011). 10.1063/1.3526066
27. J. Linderberg and Y. hrn, J. Chem. Phys. 49, 716 (1968). 10.1063/1.1670129
28. S. Ramasesha and P. K. Das, Chem. Phys. 145, 343 (1990). 10.1016/0301-0104(90)87043-B
29. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schtz, MOLPRO, version 2006.1, a package of ab initio programs, 2006, see http://www.molpro. net.
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
31. See supplementary material at http://dx.doi.org/10.1063/1.3643838 E-JCPSA6-135-030137 for ground equilibrium geometries of oligoenes and contributions to transition moment of each configurations in hexatriene mentioned in this work.
32. C.-P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001). 10.1021/jp0024367
33. K. Nakayama, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 66, 157 (1998). 10.1002/(SICI)1097-461X(1998)66:2157::AID-QUA73.0.CO;2-U
34. A. Kuppermann, W. M. Flicker, and O. A. Mosher, Chem. Rev. 79, 77 (1979). 10.1021/cr60317a006
35. T. Mller, M. Dallos, and H. Lischka, J. Chem. Phys. 110, 7176 (1999). 10.1063/1.478621
36. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980); 10.1063/1.440587
37. J. P. Doering and R. McDiarmid, J. Chem. Phys. 75, 2477 (1981). 10.1063/1.442278
38. R. M. Gavin, S. Risemberg, and S. A. Rice, J. Chem. Phys. 58, 3160 (1973). 10.1063/1.1679637
39. L. A. Heimbrook, B. E. Kohler, and I. J. Levy, J. Chem. Phys. 81, 1592 (1984). 10.1063/1.447888
40. D. G. Leopold, R. D. Pendley, J. L. Roebber, R. J. Hemley, and V. J. Vaida, J. Chem. Phys. 81, 4218 (1984). 10.1063/1.447453
41. C. Angeli and M. Pastore, J. Chem. Phys. 134, 184302 (2011). 10.1063/1.3585607
42. K. L. DAmico, C. Manos, and R. L. Christensen, J. Am. Chem. Soc. 102, 1777 (1980). 10.1021/ja00526a003
43. R. M. Gavin and S. A. Rice, J. Chem. Phys. 68, 522 (1978). 10.1063/1.435761
44. M. Allan, L. Neuhaus, and E. Haselbach, Helv. Chim. Acta 67, 1776 (1984). 10.1002/hlca.19840670715
45. C. Angeli, J. Comput. Chem. 30, 1319 (2008). 10.1002/jcc.21155
46. M. Boggio-Pasqua, M. J. Bearpark, M. Klene, and M. A. Robb, J. Chem. Phys. 120, 7849 (2004). 10.1063/1.1690756
47. 14: 5.45, 4.74, 4.15, 3.70.
48. K. Ohno, Theor. Chim. Acta 2, 219 (1964). 10.1007/BF00528281
49. M. Head-Gordon, R. J. Ricoa, M. Oumia, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994). 10.1016/0009-2614(94)00070-0
50. K. Hirao, H. Nakano, and K. Nakayama, J. Chem. Phys. 107, 9966 (1997). 10.1063/1.475300
51. K. Hirao, H. Nakano, and K. Nakayama, J. Chem. Phys. 105, 9227 (1996). 10.1063/1.472754
52. J. Gu, Y. Lin, B. Ma, W. Wu, and S. Shaik, J. Chem. Theory Comput. 4, 2101 (2008). 10.1021/ct800341z
53. T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 23, 105 (1998). 10.1023/A:1019100703879
54. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
55. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993). 10.1016/0009-2614(93)89023-B
56. C. A. Coulson and A. Golebiewski, Proc. Phys. Soc. London 78, 1310 (1961). 10.1088/0370-1328/78/6/335
57. H. Ma, C. Liu, and Y. Jiang, J. Chem. Phys. 120, 9316 (2004). 10.1063/1.1710010
58. N. L. Allinger and J. T. Sprague, J. Am. Chem. Soc. 95, 3893 (1973). 10.1021/ja00793a012
59. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977). 10.1021/ja00467a001
60. J. T. Sprague, J. C. Tai, Y. Yuh and N. L. Allinger, J. Comput. Chem. 8, 581 (1987). 10.1002/jcc.540080504
61. Z. G. Soos and S. Ramasesha, Chem. Phys. Lett. 101, 34 (1983). 10.1016/0009-2614(83)80300-5