Electronic excitations in long polyenes revisited

Journal of Chemical Physics

Volumn 136, Issue 12, 2012, Pages

  Schmidt, Maximilian ^a   Tavan, Paul ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; CONFIGURATION INTERACTIONS; ELECTRON MODELS; ELECTRONIC EXCITATION; EXCITED SINGLET STATE; EXPERIMENTAL DATA; EXPERIMENTAL EVIDENCE; LOW ENERGIES; MODEL GEOMETRY; MULTI REFERENCE CONFIGURATION INTERACTIONS; OPTIMIZED GEOMETRIES; OSCILLATOR STRENGTHS; PARISER-PARR-POPLE MODEL; SIZE-CONSISTENCY; THEORETICAL APPROACH; TRANSITION DIPOLE MOMENTS; VALENCE SHELLS; VERTICAL EXCITATION ENERGY;

EXCITATION ENERGY; ORGANIC COMPOUNDS;

EXCITED STATES;

POLYENE;

ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SPECTROSCOPY; THEORETICAL MODEL;

ELECTRONS; MODELS, THEORETICAL; POLYENES; QUANTUM THEORY; SPECTRUM ANALYSIS;

EID: 84859538715     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3696880     Document Type: Article

References (56)

1. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466 (1953). 10.1063/1.1698929
2. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953). 10.1039/tf9534901375
3. R. G. Parr and R. Pariser, J. Chem. Phys. 23, 711 (1955). 10.1063/1.1742084
4. J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963). 10.1098/rspa.1963.0204
5. E. Lieb and F. Wu, Phys. Rev. Lett. 20, 1445 (1968). 10.1103/PhysRevLett. 20.1445
6. F. Woynarovich, J. Phys. C 16, 5293 (1983). 10.1088/0022-3719/16/27/013
7. P. Tavan and K. Schulten, Phys. Rev. B 36, 4337 (1987). 10.1103/PhysRevB.36.4337
8. P. Strodel and P. Tavan, J. Chem. Phys. 117, 4667 (2002). 10.1063/1.1497645
9. W. Weber and W. Thiel, Theor. Chem. Acc. 103, 495 (2000). 10.1007/s002149900083
10. M. R. Silva-Junior and W. Thiel, J. Chem. Theory Comput. 6, 1546 (2010). 10.1021/ct100030j
11. P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986). 10.1063/1.451442
12. See the supplementary material at http://dx.doi.org/10.1063/1.3696880 E-JCPSA6-136-002213 which provides on 31 pages in four sections a total of thirteen figures (S14-S26) and thirteen tables (S4-S16) additional material to (I) the introduction, (II) the applied method, (III) the computational results, and (IV) the summary and discussion.
13. P. Tavan and K. Schulten, Mater. Res. Soc. Symp. Proc. 109, 163 (1988). 10.1557/PROC-109-163
14. J. ek, J. Paldus, and I. Huba, Int. J. Quantum Chem. 8, 951 (1974). 10.1002/qua.560080610
15. K. Schulten, I. Ohmine, and M. Karplus, J. Chem. Phys. 64, 4422 (1976). 10.1063/1.432121
16. B. S. Hudson, B. E. Kohler, and K. Schulten, in Excited States, Vol. 6, edited by, E. C. Lim, (Academic Press, New York, 1982).
17. Z. Soos and S. Ramasesha, Phys. Rev. B 29, 5410 (1984). 10.1103/PhysRevB.29.5410
18. W. Wu, D. Danovich, A. Shurki, and S. Shaik, J. Phys. Chem. A 104, 8744 (2000). 10.1021/jp000847h
19. R. Pariser, J. Chem. Phys. 24, 250 (1956). 10.1063/1.1742461
20. E. Hückel, Z. Phys. 70, 204 (1931). 10.1007/BF01339530
21. T. Polvka and V. Sundström, Chem. Rev. 104, 2021 (2004). 10.1021/cr020674n
22. H. Hashimoto, K. Yanagi, M. Yoshizawa, D. Polli, G. Cerullo, G. Lanzani, S. D. Silvestri, A. T. Gardiner, and R. J. Cogdell, Arch. Biochem. Biophys. 430, 61 (2004). 10.1016/j.abb.2004.04.022 (Pubitemid 39119780)
23. Y. Koyama, Y. Kakitani, T. Miki, R. Christiana, and H. Nagae, Int. J. Mol. Sci. 11, 1888 (2010). 10.3390/ijms11041888
24. G. Cerullo, D. Polli, G. Lanzani, S. D. Silvestri, H. Hashimoto, and R. J. Cogdell, Science 298, 2395 (2002). 10.1126/science.1074685 (Pubitemid 36014214)
25. 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
26. D. Ghosh, J. Hachmann, T. Yanai, and G. K. Chan, J. Chem. Phys. 128, 144117 (2008). 10.1063/1.2883976 (Pubitemid 351537153)
27. D. Zhang and C. Liu, J. Chem. Phys. 135, 134117 (2011). 10.1063/1.3643838
28. K. Schulten and M. Karplus, Chem. Phys. Lett. 14, 305 (1972). 10.1016/0009-2614(72)80120-9
29. B. S. Hudson and B. E. Kohler, Chem. Phys. Lett. 14, 299 (1972). 10.1016/0009-2614(72)80119-2
30. R. J. Cave and E. R. Davidson, J. Phys. Chem. 92, 2173 (1988). 10.1021/j100319a019
31. L. Serrano-Andres, M. Merchan, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993). 10.1063/1.465071
32. L. Serrano-Andres, R. Lindh, B. O. Roos, and M. Merchan, J. Phys. Chem. 97, 9360 (1993). 10.1021/j100139a018
33. C. Angeli and M. Pastore, J. Chem. Phys. 134, 184302 (2011). 10.1063/1.3585607
34. T. Sashima, H. Nagae, M. Kuki, and Y. Koyama, Chem. Phys. Lett. 299, 187 (1999). 10.1016/S0009-2614(98)01278-0
35. Y. Koyama, F. S. Rondonuwu, R. Fujii, and Y. Watanabe, Biopolymers 74, 2 (2004). 10.1002/bip.20034
36. R. Snyder, E. Arvidson, C. Foote, L. Harrigan, and R. L. Christensen, J. Am. Chem. Soc. 107, 4117 (1985). 10.1021/ja00300a004
37. P. Wang, R. Nakamura, Y. Kanematsu, Y. Koyama, H. Nagae, T. Nishio, H. Hashimoto, and J. Zhang, Chem. Phys. Lett. 410, 108 (2005). 10.1016/j.cplett. 2005.05.037 (Pubitemid 40822907)
38. R. R. Chadwick, M. Z. Zgierski, and B. S. Hudson, J. Chem. Phys. 95, 7204 (1991). 10.1063/1.461397
39. W. J. Buma, B. E. Kohler, and K. Song, J. Chem. Phys. 94, 6367 (1991). 10.1063/1.460315
40. R. M. Gavin, S. Riesemberg, and S. A. Rice, J. Chem. Phys. 58, 3160 (1973). 10.1063/1.1679637
41. R. M. Gavin, C. Weisman, J. K. McVey, and S. A. Rice, J. Chem. Phys. 68, 522 (1978). 10.1063/1.435761
42. 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
43. Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao, Chem. Phys. Lett. 400, 425 (2004). 10.1016/j.cplett.2004.10.141
44. J. Starcke, M. Wormit, J. Schirmer, and A. Dreuw, Chem. Phys. 329, 39 (2006). 10.1016/j.chemphys.2006.07.020
45. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501 (2008). 10.1021/ct8001738
46. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999). 10.1063/1.479866
47. M. Schreiber, M. R. Silva-Junior, S. P.A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008). 10.1063/1.2889385 (Pubitemid 351506424)
48. P. Strodel and P. Tavan, J. Chem. Phys. 117, 4677 (2002). 10.1063/1.1497678
49. P. Tavan and K. Schulten, J. Chem. Phys. 72, 3547 (1980). 10.1063/1.439617
50. W. Thiel, MNDO97, version 5.0, MPI für Kohlenforschung, Mülheim an der Ruhr, Germany, 1997.
51. R. J. Cave and E. R. Davidson, J. Phys. Chem. 91, 4481 (1987). 10.1021/j100301a013
52. R. J. Cave and E. R. Davidson, J. Phys. Chem. 92, 614 (1988). 10.1021/j100314a009
53. C. Yannoni and T. Clarke, Phys. Rev. Lett. 51, 1191 (1983). 10.1103/PhysRevLett.51.1191
54. W. Haugen and M. Trtteberg, Acta Chem. Scand. 20, 1726 (1966). 10.3891/acta.chem.scand.20-1726
55. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
56. Z. Shuai and J. Brédas, Phys. Rev. B 62, 15452 (2000). 10.1103/PhysRevB.62.15452 (Pubitemid 32373458)