A multimode analysis of the gas-phase photoelectron spectra in oligoacenes

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7490-7496

  Malagoli, M ^a   Coropceanu, V ^b   Da Silva Filho, D A ^b   Bredas J L ^b  

^a Parallel Quantum Solutions   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MULTIMODE VIBRATIONS; PHOTOELECTRON SPECTRA; RELAXATION ENERGY; VIBRONIC MODELS;

DAMPING; ELECTRON TRANSITIONS; GROUND STATE; IONIZATION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHONONS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES; SPECTRUM ANALYSIS; ULTRAVIOLET SPECTROSCOPY;

MOLECULAR PHYSICS;

ANTHRACENE; ANTHRACENE DERIVATIVE; NAPHTHACENE; NAPHTHACENE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; ENERGY TRANSFER; METHODOLOGY; PHASE TRANSITION; PHOTON; SPECTROSCOPY;

ANTHRACENES; COMPUTER SIMULATION; ELECTRONS; ENERGY TRANSFER; MODELS, CHEMICAL; MODELS, MOLECULAR; NAPHTHACENES; PHASE TRANSITION; PHOTONS; SPECTRUM ANALYSIS;

EID: 2342466106     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1687675     Document Type: Article

References (42)

1. W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. Lett. 42, 1698 (1979).
2. J. L. Bredas and G. B. Street, Acc. Chem. Res. 18, 309 (1985).
3. W. R. Salaneck, R. H. Friend, and J. L. Bredas, Phys. Rep. 319, 231 (1999).
4. R. A. Marcus, Discuss. Faraday Soc. 29, 21 (1960).
5. R. A. Marcus and N. Sutin, Comments Inorg. Chem. 5, 119 (1986).
6. N. S. Hush, Coord. Chem. Rev. 64, 135 (1985).
7. P. F. Barbara, T. J. Meyer, and M. A. Ratner, J. Phys. Chem. 100, 13148 (1996).
8. E. A. Silinsh, A. Klimkans, S. Larsson, and V. Capek, Chem. Phys. 198, 311 (1995).
9. M. Pope and C. E. Swenberg, Electronic Processes in Organic Crystals and Polymers, 2nd ed. (Oxford University Press, New York, 1999).
10. A. Devos and M. Lannoo, Phys. Rev. B 58, 8236 (1998).
11. T. Kato and T. J. Yamabe, J. Chem. Phys. 115, 8592 (2001).
12. V. Coropceanu, J. M. Andre, M. Malagoli, and J. L. Bredas. Theor. Chem. Ace. 110, 59 (2003).
13. V. Coropceanu, M. Malagoli, D. A. da Silva Filho, N. E. Gruhn, T. G. Bill, and J. L. Brédas, Phys. Rev. Lett. 89, 275503 (2002).
14. N. E. Gruhn, D. A. da Silva Filho, T. G. Bill, M. Malagoli, V. Coropceanu, A. Kahn, and J. L. Brédas, J. Am. Chem. Soc. 124, 7918 (2002).
15. S. F. Nelson, Y. Y. Lin, D. J. Gundlach, and T. N. Jackson, Appl. Phys. Lett. 72, 1854 (1998).
16. Y. C. Cheng, R. J. Silbey, D. A. da Silva Filho, J. P. Calbert, J. Cornil, and J. L. Brédas, J. Chem. Phys. 118, 3764 (2003).
17. L. Giuggioli, J. D. Andersen, and V. M. Kenkre, Phys. Rev. B 67, 045110 (2003).
18. M. Malagoli and J. L. Brédas, Chem. Phys. Lett. 327, 13 (2000).
19. J. R. Reimers, J. Chem. Phys. 115, 9103 (2001).
20. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (Dover, New York, 1980).
21. F. Duschinsky, Acta Physicoehim. URSS 7, 551 (1937).
22. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
23. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
24. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
25. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971).
26. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
27. P. C. Harihara and J. A. Pople, Mol. Phys. 27, 209 (1974).
28. M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
29. P. C. Hariharam and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A7 Gaussian Inc., Pittsburgh, PA, 1998.
31. P. Chen, Unimolecular and Bimolecular Ion-Molecule Reaction Dynamics (Wiley, New York, 1994).
32. D. K. W. Mok, E. P. F. Lee, F. T. Chau, D. C. Wang, and J. M. Dyke, J. Chem. Phys. 113, 5791 (2000).
33. G. M. Sando and K. G. Spears, J. Phys. Chem. A 105, 5326 (2001).
34. H. Kupka and P. H. Cribb, J. Chem. Phys. 85, 1303 (1986).
35. S. Schumm, M. Gerhards, and K. Kleinermanns, J. Phys. Chem. A 104, 10648 (2000).
36. C. J. Ballhausen, Molecular Electronic Structures of Transition Metal Complexes (McGraw-Hill, New York, 1979).
37. A. Klimkans and S. Larsson, Chem. Phys. 189, 25 (1994).
38. M. W. Wong, Chem. Phys. Lett. 256, 391 (1996).
39. L. W. Tutt, D. Tannor, E. J. Heller, and J. I. Zink, Inorg. Chem. 21, 3858 (1982).
40. L. W. Tutt, J. I. Zink, and E. J. Heller, Inorg. Chem. 26, 2158 (1987).
41. L. Tutt, D. Tannor, J. Schindler, E. J. Heller, and J. I. Zink, J. Phys. Chem. 87, 3017 (1983).
42. S. E. Bailey, J. I. Zink, and S. F. Nelsen, J. Am. Chem. Soc. 125, 5939 (2003).