Semiempirical calculation of electronic spectra of organic compounds by using the improved method of new-γ electron repulsion integral

Journal of Molecular Structure: THEOCHEM

Volumn 636, Issue 1-3, 2003, Pages 39-47

  Nakayama, Naofumi ^a   Nagashima, Umpei ^b  

^a Best Systems Inc   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

CNDO S; Electron repulsion integral; INDO S; New

Indexed keywords

BENZENE; ETHYLENE; NAPHTHALENE; ORGANIC COMPOUND; POLYCYCLIC AROMATIC HYDROCARBON; POLYENE; STYRENE; TOLUENE; XYLENE;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; ELECTRON; ENERGY;

EID: 0142042422     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00373-7     Document Type: Article

References (34)

1. (a) J. Griffiths, Colour and Constitution of Organic Molecules, Academic Press, London, 1976.
2. (b) J. Fabian, H. Hartmann, Light Absorption of Organic Colorants, Springer-Verlag, Berlin, 1980.
3. (c) S. Tokita, M. Matsuoka, Y. Kogo, H. Kihara, Molecular Design of Functional Dyes-PPP Molecular Orbital Method and its Applications, Maruzen, Tokyo, 1989.
4. (a) R. Pariser, R.G. Parr, J. Chem. Phys. 21 (1953) 466 and 767.
5. (b) J.A. Pople, Trans. Faraday Soc. 49 (1953) 1375.
6. H.M. Chang, H.H. Jaffé, C.A. Masmanidis, J. Phys. Chem. 79 (1975) 1118.
7. J.E. Ridley, M.C. Zemer, Theoret. Chim. Acta 32 (1973) 111.
8. J.A. Pople, D.L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York, 1970.
9. K. Nishimoto, N. Mataga, Z. Physik. Chem. (Neue Folge) 12 (1957) 335.
10. K. Nishimoto, Bull. Chem. Soc. Jpn 66 (1993) 1876.
11. (a) K. Hiruta, S. Tokita, Y. Kogo, H. Kihara, K. Nishimoto, J. Chem. Software 1 (1993) 157.
12. (b) K. Hiruta, S. Tokita, K. Nishimoto, J. Chem. Soc., Perkin Trans. 2 (1995) 1443.
13. (c) S. Tokita, K. Hiruta, K. Nishimoto, Macromol. Symp. 105 (1996) 257.
14. (d) K. Hiruta, S. Tokita, K. Nishimoto, Dyes Pigm. 31 (1996) 309.
15. (e) K. Hiruta, S. Tokita, Y. Daikoku, K. Nishimoto, J. Photopolym. Sci. Technol. 9 (1996) 73.
16. (f) K. Hiruta, S. Tokita, K. Nishimoto, Dyes Pigm. 34 (1997) 273.
17. (g) K. Hiruta, S. Tokita, K. Nishimoto, Mol. Cryst. Liq. Cryst. 294 (1997) 11.
18. (h) K. Hiruta, S. Tokita, K. Nishimoto, Dyes Pigm. 36 (1998) 111.
19. (i) K. Hiruta, S. Tokita, T. Tachikawa, K. Nishimoto, Dyes Pigm. 44 (2000) 123.
20. (j) K. Hiruta, S. Tokita, T. Tachikawa, F. Noguchi, K. Nishimoto, J. Chem. Soc., Perkin Trans. 2 (2001) 975.
21. (a) K. Hiruta, S. Tokita, K. Nishimoto, Dyes Pigm. 38 (1998) 165.
22. (b) T. Tachikawa, K. Hiruta, S. Tokita, Y. Kogo, K. Nishimoto, J. Jpn Soc. Colour Mater. 71 (1998) 481.
23. (c) T. Tachikawa, K. Hiruta, S. Tokita, K. Nishimoto, J. Photopolym. Sci. Technol. 13 (2000) 183.
24. (d) H. Ishihara, S. Tokita, T. Tachikawa, F. Noguchi, I. Iwamoto, K. Hiruta, K. Nishimoto, Nonlinear Opt. 26 (2000) 229.
25. (e) T. Tachikawa, K. Hiruta, S. Tokita, K. Nishimoto, Nonlinear Opt. 26 (2000) 237.
26. (f) T. Tachikawa, K. Hiruta, S. Tokita, K. Nishimoto, Mol. Cryst. Liq. Cryst. 345 (2000) 63.
27. (g) K. Hiruta, S. Tokita, T. Tachikawa, K. Nishimoto, Dyes Pigm. 48 (2001) 35.
28. J.J.P. Stewart, J. Comp. Chem. 10 (1989) 209.
29. J.J.P. Stewart, MOPAC93.00, Fujitsu Ltd., Tokyo, Japan, Available from Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN, 1993.
30. Kagaku Binran (Chemical Handbook), fourth ed., Chemical Society of Japan, Maruzen, Tokyo, 1993, pp. II-609 and 611.
31. F. Sondheimer, D.A. Ben-Efrain, R. Wolovsky, J. Am. Chem. Soc. 83 (1961) 1675.
32. D. Biermann, W. Schmidt, J. Am. Chem. Soc. 102 (1980) 3163-3173.
33. E. Clar, Polycyclic Hydrocarbons, Academic Press, London, 1964.
34. N. Nakayama, U. Nagashima, J. Mol. Struct. (THEOCHEM), the following paper.