Time-dependent density-functional calculations of S0-S 1 transition energies of poly(p-phenylene vinylene)

Journal of Chemical Physics

Volumn 121, Issue 1, 2004, Pages 609-611

  Han, Young Kyu ^a   Lee, Sang Uck ^a  

^a LG Chemical Ltd   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; BOUNDARY CONDITIONS; CHEMICAL BONDS; COMPUTATIONAL METHODS; DERIVATIVES; ELECTRONIC STRUCTURE; EXTRAPOLATION; MONOMERS; OLIGOMERS; PHASE TRANSITIONS; PHOTOLUMINESCENCE; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING ORGANIC COMPOUNDS;

ELECTRONIC TRANSITIONS; EMISSION ENERGIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); TRANSITION ENERGIES;

ORGANIC POLYMERS;

EID: 3142736483     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1737297     Document Type: Article

References (33)

1. G. Gustafsson, Y. Cao, G. M. Treacy, F. Klavetter, N. Colaneri, and A. J. Heeger, Nature (London) 357, 477 (1992).
2. F. Garnier, R. Hajlaoui, A. Yassar, and P. Srivastava, Science 265, 1684 (1994).
3. F. Hide, M. A. Diaz-Garcia, B. J. Schwartz, M. R. Andersson, Q. Pei, and A. J. Heeger, Science 273, 1833 (1996).
4. D. D. C. Bradley, J. Phys. D 20, 1389 (1987).
5. K. Pichler, D. A. Halliday, D. D. C. Bradley, P. L. Burn, R. H. Friend, and A. B. Holmes, J. Phys.: Condens. Matter 5, 7155 (1993).
6. A. Köhler, D. A. dos Santos, D. Beljonne, Z. Suhai, J.-L. Brédas, A. B. Holmes, A. Kraus, K. Müllen, and R. H. Friend, Nature (London) 392, 903 (1998).
7. E. K. Miller, D. Yoshida, C. Y. Yang, and A. J. Heeger, Phys. Rev. B 59, 4661 (1999).
8. D. Beljonne, Z. Suhai, R. H. Friend, and J.-L. Brédas, J. Chem. Phys. 102, 2042 (1995).
9. M. Y. Lavrentiev, W. Barford, S. J. Martin, H. Daly, and R. J. Bursill, Phys. Rev. B 59, 9987 (1999).
10. S. Karabunarliev, M. Baumgarten, and K. Müllen, J. Phys. Chem. A 104, 8236 (2000).
11. A. Pogantsch, G. Heimel, and E. Zojer, J. Chem. Phys. 117, 5921 (2002).
12. J. B. Lagowski, J. Mol. Struct.: THEOCHEM 589-590, 125 (2002).
13. J. B. Lagowski, J. Mol. Struct.: THEOCHEM 634, 243 (2003).
14. J.-S. K. Yu, W.-C. Chen, and C.-H. Yu, J. Phys. Chem. A 107, 4268 (2003).
15. W. Förner, F. Bogar, and R. Knab, J. Mol. Struct.: THEOCHEM 430, 73 (1998).
16. F. Bogár, E. Kapuy, and J. Ladik, J. Mol. Struct.: THEOCHEM 455, 161 (1998).
17. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
18. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
19. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
20. P. Perdew, Phys. Rev. B 33, 8822 (1986).
21. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
22. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998).
23. J. P. Perdew and Y. Yang, Phys. Rev. B 45, 13244 (1992).
24. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
25. K. B. Wiberg, R. E. Stratmann, and M. J. Frisch, Chem. Phys. Lett. 297, 60 (1998).
26. C. Adamo and V. Barone, Chem. Phys. Lett. 330, 152 (2000).
27. R. Brucl, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 355, 8 (2002).
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 2003.
29. E. E. Moore and D. Yaron, J. Chem. Phys. 109, 6147 (1998).
30. J. Cornil, D. A. dos Santos, X. Crispin, R. Silbey, and J. L. Brédas, J. Am. Chem. Soc. 120, 1289 (1998).
31. A. Ruini, M. J. Caldas, G. Bussi, and E. Molinari, Phys. Rev. Lett. 88, 206403 (2002).
32. H. Meier, U. Stalmach, and H. Kolshorn, Acta Polym. 48, 379 (1997).
33. E. Peelers, A. M. Ramos, S. C. J. Meskers, and R. A. J. Janssen, J. Chem. Phys. 112, 9445 (2000).