TD-DFT investigation of the electronic spectra of (DOEO)4HgBr4 TCE salt

Molecular Physics

Volumn 106, Issue 1, 2008, Pages 33-42

  Lapinski, A ^a   Kotov, A I ^b  

^a INSTITUTE OF MOLECULAR PHYSICS   (Poland)

^b INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

DFT methods; DOEO salts; Electronic spectra; Intramolecular excitations; TD DFT methods

Indexed keywords

ABSORPTION SPECTRA; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GROUND STATE; MOLECULAR PHYSICS; OPTICAL CONDUCTIVITY;

ELECTRONIC SPECTRA; ELECTRONIC TRANSITIONS; INTRAMOLECULAR EXCITATIONS;

SALTS;

EID: 40549091634     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701823180     Document Type: Article

References (30)

1. J.M. Williams, J.R. Ferraro, R.J. Thorn, et al., Organic Superconductor (Prentice Hall, Englewood Cliffs, NJ, 1992).
2. T. Ishiguro, K. Yamaji, and G. Saito, Organic Superconductors (Springer, Berlin, 1998).
3. J. Yamada, H. Akutsu, H. Nishikawa, et al., Chem. Rev. 104, 5057 (2004).
4. U. Geiser and J.A. Schlueter, Chem. Rev. 104, 5203 (2004).
5. R.P. Shibaeva and E. Yagubskii, Chem. Rev. 104, 5347 (2004).
6. R. Kato, Chem. Rev. 104, 5346 (2004).
7. A.I. Kotov, C Faulmann, P. Cassoux, et al., J. Org. Chem. 59, 2626 (1994).
8. A.I. Kotov, L.I. Buravov, S.V. Konovalikhin, et al., Synth. Met. 102, 1630 (1999).
9. A.I. Kotov, L.I. Buravov, V.V. Gritsenko, et al., Synth. Met. 120, 861 (2001).
10. H. Nishikawa, H. Ishikawa, T. Sato, et al., J. Mater. Chem. 8, 1321 (1998).
11. J. Yamada, S. Tanaka, H. Anzai, et al., J. Mater. Chem. 7, 1311 (1997).
12. K. Kikuchi, S. Ikeda, H. Nishikawa, et al., Synth. Met. 120, 901 (2001).
13. A.A. Bardin, A.I. Kotov, S.S. Hasanov, et al., Russ. J. Coord. Chem. 32, 82 (2006).
14. A. Łapiński and AI. Kotov, Chem. Phys. 326, 551 (2006).
15. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision B.05 (Gaussian, Inc., Pittsburgh, PA, 2003).
16. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984).
17. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
18. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
19. C Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
20. J.P. Perdew, J.A. Chevary, S.H. Vosko, et al., Phys. Rev. B 46, 6671 (1992).
21. D.M. Young, A.J. Schultz, A.M. Kini, et al., Acta Cryst. C 53, 961 (1997).
22. H. Kobayashi, A. Kobayashi, Y. Sasaki, et al., Bull. Chem. Soc. Jpn. 59, 301 (1986).
23. E. Demiralp, S. Dasgupta, and W.A. GoddarD III, J. Am. Chem. Soc. 117, 8154 (1995).
24. A. Łapiński, R.N. Lyubovskaya, and E.I. Zhilyaeva, Chem. Phys. 323, 161 (2006).
25. B. Barszcz, A. Łapiński, A. Graja, et al., Synth. Met. 156, 1043 (2006).
26. K.I. Pokhodnia, M.E. Kozlov, V.G. Onischenko, et al., Synth. Met. 55-57, 2364 (1993).
27. J. Hubbard, Phys Rev B 17, 494 (1978).
28. J.B. Torrance, B.A. Scott, B. Welber, et al., Phys. Rev. B 19, 730 (1979).
29. S. Horiuchi, H. Yamochi, G. Saito, et al., J. Am. Chem. Soc. 118, 8604 (1996).
30. B. Barszcz, A. Łapiński, A. Graja, et al., Chem. Phys. 330, 486 (2006).