Abstract
The SAC-CI method has been applied to the theoretical spectroscopy of the inner-shell electronic processes and the photochemistry of the organic light-emitting diodes (OLED) and biological chemosensors. Wide varieties of the core-electronic processes such as core-electron ionizations, shake-up satellites, vibrational excitations, valence–Rydberg coupling, and its thermal effect have been investigated by the SAC-CI calculations. The method has also been applied to the electronic spectra and the excited-state dynamics of the polymer materials of OLED such as poly para-phenylene vinylene and fluorene-thiophene. The photochemistry of the biological chemosensor has been elucidated in particular for the photo-induced electron transfer mechanism of the acridine-type fluorescent probe.
Keywords
- SAC-IC
- Theoretical spectroscopy
- Inner-cell electronic processes
- Organic-light emitting diodes
- Priological chemosensors
This is a preview of subscription content, access via your institution.
Buying options
Preview
Unable to display preview. Download preview PDF.
References
H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978)
H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979)
H. Nakatsuji, SAC-CI method: Theoretical Aspects and Some Recent Topics, in Computational Chemistry, Review of Current Trends, ed. by J. Leszczyński (World Scientific, Singapore, 1997), Vol. 2, p. 62
M. Ehara, J. Hasegawa, H. Nakatsuji, SAC-CI Method Applied to Molecular Spectroscopy, in Theory and Applications of Computational Chemistry: The First 40 Years, eds. by C.E. Dykstra, G. Frenking, K.S. Kim, G. E. Scuseria (Elsevier, Oxford, 2005), p. 1099
M. J. Frisch et al., GAUSSIAN03 (Gaussian Inc., Pittsburgh, PA, 2003)
R. Sankari, M. Ehara, H. Nakatsuji, Y. Senba, K. Hosokawa, H. Yoshida, A.D. Fanis, Y. Tamenori, S. Aksela, K. Ueda, Chem. Phys. Lett. 380, 647 (2003)
K. Kuramoto, M. Ehara, H. Nakatsuji, J. Chem. Phys. 122, 014304 (2005)
K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A.D. Fanis, Y. Tamenori, K. Ueda, J. Electron Spectrosc. Relat. Pheonom. 142, 253 (2005)
K. Ueda, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A.D. Fanis, Y. Tamenori, M. Ehara, F. Oyagi, K. Kuramoto, H. Nakatsuji, Phys. Rev. Lett. 94, 243004 (2005)
M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehara, H. Nakatsuji, Chem. Phys. Lett. 417, 89 (2006)
R. Sankari, M. Ehara, H. Nakatsuji, A.D. Fanis, S. Aksela, S.L. Sorensen, M.N. Piancastelli, K. Ueda, Chem. Phys. Lett. 422, 51 (2006)
M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X.-J. Liu, T. Lischke, G. Prümper, T. Tanaka, C. Makochekanwa, M. Hoshino, H. Tanaka, J.R. Harries, Y. Tamenori, K. Ueda, J. Chem. Phys. 124, 124311 (2006)
M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, A.D. Fanis, K. Ueda, J. Chem. Phys. 125, 114304 (2006)
T. Hatamoto, M. Matsumoto, X.-J. Liu, K. Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, R. Tamaki, H. Nakatsuji, J. Electron Spectrosc. Relat. Phenom. 155, 54 (2007)
T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji, Chem. Phys. Lett. 435, 182 (2007)
M. Ehara, R. Tamaki, H. Nakatsuji, R. R. Lucchese, J. Soderstrom, T. Tanaka, M. Hoshino, M. Kitajima, H. Tanaka, A. D. Fanis, K. Ueda, Chem. Phys. Lett. 438, 14 (2007)
T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J. R. Harries, G. Prümper, H. Tanaka, K. Ueda, Phys. Rev. A 77, 012709 (2008)
M. Ehara, H. Nakatsuji, Coll. Czech. Chem. Commun 73, 771 (2008)
B. Saha, M. Ehara, H. Nakatsuji, J. Phys. Chem. A 111, 5473 (2007)
P. Poolmee, M. Ehara, S. Hannongbua, H. Nakatsuji, Polymer 46, 6474 (2005)
K. Siegbahn, C. Nordling, G. Johansson, J. Hedman, P.-F. Heden, K. Hamrin, U. Gelius, T. Bergmark, L. O. Werme, R. Manne, Y. Baer, ESCA Applied to Free Molecules (North-Holland, Amsterdam, 1969)
A.A. Bakke, A.W. Chen, W.L. Jolly, J. Electron Spectrosc. Relat. Phenom. 20, 333 (1980)
H. Nakatsuji, Chem. Phys. Lett. 177, 331 (1991)
M. Ehara, H. Nakatsuji, Chem. Phys. Lett. 282, 247 (1998)
M. Ehara, M. Ishida, K. Toyota, H. Nakatsuji, SAC-CI General-R method: Theory and Applications to the Multi-Electron Processes, in Reviews in Modern Quantum Chemistry, ed. by K.D. Sen (World Scientific, Singapore, 2002)
Y. Ohtsuka, H. Nakatsuji, J. Chem. Phys. 124, 054110 (2006)
P.S. Bagus, H. F. Schaefer III, J. Chem. Phys. 55, 1474 (1971)
J.C. Slater, Adv. Quantum Chem. 6, 1 (1972)
D.P. Chong, J. Chem. Phys. 103, 1842 (1995)
A. Thiel, J. Schirmer, H. Köppel, J. Chem. Phys. 119, 2088 (2003)
G. Angonoa, I. Walter, J. Schirmer, J. Chem. Phys. 87, 6789 (1987)
G. Fronzoni, G.D. Alti, P. Devleva, J. Phys. B 32, 5357 (1999)
J. Adachi, N. Kosugi, E. Shigemasa, A. Yagishita, J. Chem. Phys. 102, 7369 (1995)
R. Fukuda, H. Nakatsuji, J. Chem. Phys. 128, 094105 (2008)
J.H. Burroughes, D.D.C. Bradley, A.R. Brown, R.N. Kckay, R.H. Friend, P.L. Burn, A.B. Holmes, Nature 347, 539 (1990)
J. Gierschner, H.-G. Mack, L. Luer, D. Oelkrug, J. Chem. Phys. 116, 8596 (2002)
A. Pogantsch, G. Heimel, E. Zojer, J. Chem. Phys. 117, 5921 (2002)
Y. Han, S.U. Lee, J. Chem. Phys. 121, 609 (2004)
A. Shukla, H. Ghosh, S. Mazumdar, Phys. Rev. B 67, 245203 (2003)
S. Karabunarliev, M. Baumgarten, K. Mullen, J. Phys. Chem. A 104, 8236 (2000)
H. Nakatsuji, J. Am. Chem. Soc. 95, 345 (1973)
H. Nakatsuji, T. Koga, The Force Concept in Chemistry (Van Nostrand Reinhold, New York, 1981)
M. Belletete, S. Beaupre, J. Bouchard, P. Blandin, M. Leclerc, G. Durocher, J. Phys. Chem. B 104, 9118 (2000)
M. Belletete, M. Bedard, M. Leclerc, G. Durocher, J. Mol. Struct.: THEOCHEM 679, 9 (2004)
V. Lukes, D. Wegh, P. Hrdlovic, M. Stefko, K. Matsuzna, V. Laurinc, Syn. Met. 148, 179 (2005)
A. Ojida, I. Hamachi, Bull. Chem. Soc. Jpn. 79, 35 (2006)
A. Ojida, Y. Miyahara, J. Wongkongkatep, S. Tamaru, K. Sada, I. Hamachi, Chem. Asian J. 1, 555 (2006)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2009 Springer Science+Business Media B.V.
About this chapter
Cite this chapter
Ehara, M., Nakatsuji, H. (2009). Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules. In: Piecuch, P., Maruani, J., Delgado-Barrio, G., Wilson, S. (eds) Advances in the Theory of Atomic and Molecular Systems. Progress in Theoretical Chemistry and Physics, vol 20. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2985-0_6
Download citation
DOI: https://doi.org/10.1007/978-90-481-2985-0_6
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-2984-3
Online ISBN: 978-90-481-2985-0
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)