Adiabatic semi-empirical parametric method for computing electronic-vibrational spectra of complex molecules. Part 2. Acenes

Journal of Molecular Structure

Volumn 407, Issue 2-3, 1997, Pages 199-207

  Baranov, V I ^a   Gribov, L A ^a   Djenjer, V O ^a   Zelent'sov, D Yu ^a  

^a VERNADSKY INSTITUTE OF GEOCHEMISTRY AND ANALYTICAL CHEMISTRY   (Russian Federation)

Author keywords

Acene; Excited state property; Vibronic spectra calculation

Indexed keywords

EID: 0031007262     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(96)09612-3     Document Type: Article

References (44)

1. L.A. Gribov, in Y.M. Kolotyrkin (Ed.), Physical Chemistry, Contemporary Problems, Khimiya, Moscow, 1987 (in Russian). L.A. Gribov, A.T. Todorovsky and S.Ya. Plotkin, J. Mol. Struct., 212 (1989) 1.
2. L.A. Gribov, in Y.M. Kolotyrkin (Ed.), Physical Chemistry, Contemporary Problems, Khimiya, Moscow, 1987 (in Russian). L.A. Gribov, A.T. Todorovsky and S.Ya. Plotkin, J. Mol. Struct., 212 (1989) 1.
3. L.A. Gribov and W.J. Orville-Thomas, Theory and Methods of Calculation of Molecular Spectra, Wiley, Chichester, 1988.
4. G.A. Segal (Ed.), Semiempirical Methods of Electronic Structure Calculation. Part A: Techniques, Part B: Applications, Plenum, New York, 1977.
5. V.I. Baranov and L.A. Gribov, Zh. Prikl. Spektrosk., 48 (1988) 963 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 67 (1989) 32 (in Russian).
6. V.I. Baranov and L.A. Gribov, Zh. Prikl. Spektrosk., 48 (1988) 963 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 67 (1989) 32 (in Russian).
7. L.A. Gribov and V.I. Baranov, J. Mol. Struct., 224 (1990) 45.
8. V.I. Baranov, L.A. Gribov, V.O. Djenjer and D.Yu. Zelent'sov, J. Mol. Struct., 407 (1997) 177.
9. L.A. Gribov, V.I. Baranov and B.K. Novosadov, Methods for Calculating Electronic-Vibrational Spectra of Polyatomic Molecules, Nauka, Moscow, 1984 (in Russian).
10. L. Salem, Molecular Orbital Theory of Conjugated Systems. Benjamin, New York, 1966. A. Julg, J. Chem. Phys., 65 (1968) 541. E.M. Popov, G.A. Kogan and V.M. Zheltova, Teor. Eksp. Khim., 6 (1970) 14 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 47 (1979) 91 (in Russian).
11. L. Salem, Molecular Orbital Theory of Conjugated Systems. Benjamin, New York, 1966. A. Julg, J. Chem. Phys., 65 (1968) 541. E.M. Popov, G.A. Kogan and V.M. Zheltova, Teor. Eksp. Khim., 6 (1970) 14 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 47 (1979) 91 (in Russian).
12. L. Salem, Molecular Orbital Theory of Conjugated Systems. Benjamin, New York, 1966. A. Julg, J. Chem. Phys., 65 (1968) 541. E.M. Popov, G.A. Kogan and V.M. Zheltova, Teor. Eksp. Khim., 6 (1970) 14 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 47 (1979) 91 (in Russian).
13. L. Salem, Molecular Orbital Theory of Conjugated Systems. Benjamin, New York, 1966. A. Julg, J. Chem. Phys., 65 (1968) 541. E.M. Popov, G.A. Kogan and V.M. Zheltova, Teor. Eksp. Khim., 6 (1970) 14 (in Russian). V.I. Baranov and L.A. Gribov, Opt. Spektrosk., 47 (1979) 91 (in Russian).
14. V.I. Baranov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 179, 199. V.I. Baranov, L.A. Gribov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 189; 376 (1996) 475.
15. V.I. Baranov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 179, 199. V.I. Baranov, L.A. Gribov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 189; 376 (1996) 475.
16. V.I. Baranov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 179, 199. V.I. Baranov, L.A. Gribov and D.Yu. Zelent'sov, J. Mol. Struct., 328 (1994) 189; 376 (1996) 475.
17. L.A. Gribov and V.A. Dementiev, Methods and Algorithms of Calculation in the Theory of Molecular Vibrational Spectra. Nauka, Moscow, 1981 (in Russian).
18. V.I. Baranov, F.A. Savin and L.A. Gribov, Programs for Computing Electronic-Vibrational Spectra of Polyatomic Molecules, Nauka, Moscow, 1983 (in Russian).
19. J. Del Bene and H.H. Jaffe, J. Chem. Phys., 48 (1968) 1807, 4050; 49 (1968) 1221. R.L. Ellis, G. Kuehnlenz and H.H. Jaffe, Theor. Chim. Acta, 26 (1972) 131.
20. J. Del Bene and H.H. Jaffe, J. Chem. Phys., 48 (1968) 1807, 4050; 49 (1968) 1221. R.L. Ellis, G. Kuehnlenz and H.H. Jaffe, Theor. Chim. Acta, 26 (1972) 131.
21. J. Del Bene and H.H. Jaffe, J. Chem. Phys., 48 (1968) 1807, 4050; 49 (1968) 1221. R.L. Ellis, G. Kuehnlenz and H.H. Jaffe, Theor. Chim. Acta, 26 (1972) 131.
22. L.A. Gribov and V.A. Dementiev, Tables of Parameters for Calculation of Vibrational Spectra of Polyatomic Molecules, SO AN SSSR, Novosibirsk, 2nd edn., 1982 (in Russian).
23. H. Sponer, G. Nordheim, A.L. Sklar and E. Teller, J. Chem. Phys., 7 (1939) 207.
24. J.W. Eastman and S.J. Rehfeld, J. Phys. Chem., 74 (1970) 1438.
25. W.D. Gwinn, J. Chem. Phys., 55 (1971) 477. O.E. Weigang and E.C. Ong, J. Chem. Phys., 50 (1969) 4558.
26. W.D. Gwinn, J. Chem. Phys., 55 (1971) 477. O.E. Weigang and E.C. Ong, J. Chem. Phys., 50 (1969) 4558.
27. F.M. Garforth, C.K. Ingold and H.G. Poole, J. Chem. Soc., (1948) 406. A.E.W. Knight, C.S. Parmenter and M.W. Schuyler, J. Am. Chem. Soc., 97 (1975) 1993. M.J. Robey and E.W. Schlag, J. Chem. Phys., 67 (1977) 2775.
28. F.M. Garforth, C.K. Ingold and H.G. Poole, J. Chem. Soc., (1948) 406. A.E.W. Knight, C.S. Parmenter and M.W. Schuyler, J. Am. Chem. Soc., 97 (1975) 1993. M.J. Robey and E.W. Schlag, J. Chem. Phys., 67 (1977) 2775.
29. F.M. Garforth, C.K. Ingold and H.G. Poole, J. Chem. Soc., (1948) 406. A.E.W. Knight, C.S. Parmenter and M.W. Schuyler, J. Am. Chem. Soc., 97 (1975) 1993. M.J. Robey and E.W. Schlag, J. Chem. Phys., 67 (1977) 2775.
30. F.M. Behlen, D.B. McDonald, V. Sethuraman and S.A. Rice, J. Chem. Phys., 75 (1981) 5685.
31. F. Zerbetto and M.Z. Zgierski, Chem. Phys., 127 (1988) 17.
32. V.I. Baranov and A.N. Solovyev, Zh. Fiz. Khim., 59 (1985) 1720 (in Russian).
33. A.V. Bree and S. Katagiri, J. Mol. Spectrosc., 17 (1965) 24.
34. A.V. Bree, S. Katagiri and S.R. Suart, J. Chem. Phys., 44 (1966) 1788.
35. G. Orlandi, G. Foggi and F. Zerbetto, Chem. Phys. Lett., 115 (1985) 253.
36. V.L. Broude and A.V. Laiderman, Luminescence and absorption spectra of anthracene in 9,10-dihydroanthracene crystal, 1FTT AN SSSR, Chernogolovka. 1976, preprint (in Russian).
37. A.V. Bree, Chem. Phys. Lett., 131 (1986) 65.
38. T.N. Bolotnikova, V.A. Zhukov, L.F. Utkina and V.I. Shaposhnikov, Opt. Spektrosk., 53 (1982) 823 (in Russian).
39. L.A. Gribov, V.A. Dementiev and A.T. Todorovsky, Interpreted Vibrational Spectra of Alkanes, Alkenes and Benzene Derivatives, Nauka, Moscow. 1986 (in Russian). L.A. Gribov, V.A. Dementiev and O.V. Novoselova, Interpreted Vibrational Spectra of Hydrocarbons: Cyclohexane and Cyclopentane Derivatives, Nauka, Moscow. 1988 (in Russian).
40. L.A. Gribov, V.A. Dementiev and A.T. Todorovsky, Interpreted Vibrational Spectra of Alkanes, Alkenes and Benzene Derivatives, Nauka, Moscow. 1986 (in Russian). L.A. Gribov, V.A. Dementiev and O.V. Novoselova, Interpreted Vibrational Spectra of Hydrocarbons: Cyclohexane and Cyclopentane Derivatives, Nauka, Moscow. 1988 (in Russian).
41. A. Amirav, U. Even and J. Jortner, J. Chem. Phys., 75 (1981) 3770.
42. N. Kruse and G.J. Small, J. Chem. Phys., 56 (1972) 2985.
43. V.I. Baranov and L.A. Gribov, Zh.Prikl. Spektrosk., 51 (1989) 80 (in Russian). V.I. Baranov. Zh. Prikl. Spektrosk., 51 (1989) 296 (in Russian).
44. V.I. Baranov and L.A. Gribov, Zh.Prikl. Spektrosk., 51 (1989) 80 (in Russian). V.I. Baranov. Zh. Prikl. Spektrosk., 51 (1989) 296 (in Russian).