Electronic structure and optical spectra of MDF-2 oligoetheracrylate

Materials Chemistry and Physics

Volumn 56, Issue 1, 1998, Pages 7-13

  Czerwinski M ^a   Mervinskii, R I ^b   Kulesza, M ^a   Kityk, I V ^a   Kasperczyk, J ^a  

^a JAN DLUGOSZ UNIVERSITY   (Poland)

^b Ukrainian Academy of Typography   (Ukraine)

Author keywords

Benzene rings; Fundamental absorption edge; Geometry optimization; HOMO LUMO gap; Oligoetheracrylates

Indexed keywords

ABSORPTION SPECTROSCOPY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR STRUCTURE; OPTICAL MATERIALS; OPTICAL PROPERTIES;

OLIGOETHERACRYLATE;

OLIGOMERS;

EID: 0032165688     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0254-0584(98)00117-5     Document Type: Article

References (23)

1. A.A. Berlin, G.V. Korolev, T.J. Kefeli, Y.M. Sivergin, Acrylate Oligomers and Materials on Their Base, Chemistry, Moscow, 1983, 456 pp.
2. R.I. Mervinskii, M.K. Zamorskii, I.V. Kityk, L.A. Gudzovskaya, N.N. Cuca, J. Appl. Spectr. 59 (1993) 563.
3. R.I. Mervinskii, I.V. Kityk, Ukrainian Polymer J. 4 (1995) 5.
4. R.I. Mervinskii, I.V. Kityk, M. Makowska-Janusik, J. Straube, Non-linear Optics 13 (1995) 245.
5. N.L. Allinger, J. Am. Chem. Soc. 99 (1977) 8127.
6. Hyperchem™, Computational Chemistry, Publ. HC 40-00-30-00, Hypercube, Inc., 1994.
7. J.J.P. Stewart, Program MOPAC - version 6.0, QCPE no. 455, 1990.
8. J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209.
9. C.G. Broyden, J. Inst. Math. Appl. 6 (1970) 222.
10. R. Fletcher, Comput. J. 13 (1970) 317.
11. D. Goldfarb, Math. Comput. 24 (1970) 23.
12. D.F. Shanno, Math. Comput. 24 (1970) 647.
13. M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4899.
14. M.J.S. Dewar, et al., J. Am. Chem. Soc. 107 (1985) 3902.
15. P. Hohenberg, W. Kohn, Phys. Rev. B136 (1964) 864.
16. L. Bencivenni, R. Caminiti, A. Feltrin, F. Ramondo, C. Sadun, J. Mol. Struct. (Theochem.) 257 (1992) 369.
17. G.A. Peterson, M.A. Al-Laham, J. Chem. Phys. 94 (1991) 6081.
18. R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724.
19. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
20. P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209.
21. M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163.
22. P.C. Hariharan, J.A. Pople, Theo. Chim. Acta 28 (1973) 213.
23. G.A. Peterson, A. Bennett, T.G. Tensfeldt, M.A. Al-Laham, J. Chem. Phys. 89 (1988) 2193.