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Character and spectra of triplet states in short polyenes
1995 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 194, no 1, 19-31 p.Article in journal (Refereed) Published
Abstract [en]

Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching. © 1995 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
1995. Vol. 194, no 1, 19-31 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198853DOI: 10.1016/0301-0104(95)00007-BScopusID: 2-s2.0-0039182073OAI: diva2:1058578

References: Petrongolo, Buenker, Peyerimhoff, (1982) J. Chem. Phys., 76, p. 3655; Serrano-Andres, Merchan, Nebot-Gil, Lindh, Ross, Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene (1993) The Journal of Chemical Physics, 98, p. 3151; Minaev, (1971) Izv. Vysch. Ucheb. Zeved. Fizika., 5, p. 93; Luo, Ågren, Stafström, (1994) J. Phys. Chem., 98, p. 782; Olivucci, Ragazos, Bernardi, Robb, (1993) J. Am. Chem. Soc., 115, p. 3710; Zerbetto, Zgierski, (1990) J. Chem. Phys., 93, p. 1235; McGlynn, Azumi, Kinoshita, (1969) Molecular spectroscopy of the triplet state, , Prentice Hall, Dordrecht; Petek, Bell, Christensen, Yoshihara, Fluorescence excitation spectra of the S1 states of isolated trienes (1992) The Journal of Chemical Physics, 96, p. 2412; Evans, 347. Magnetic perturbation of singlet?triplet transitions. Part IV. Unsaturated compounds (1960) Journal of the Chemical Society (Resumed), p. 1735; Mosher, Flicker, Kuppermann, Electronic spectroscopy of s-trans 1,3-butadiene by electron impact (1973) The Journal of Chemical Physics, 59, p. 6502; Flicker, Mosher, Kuppermann, (1978) Chem. Phys., 3, p. 307; Wilden, Comer, (1980) J. Phys. B, 13, p. 1009; Vahtras, Ågren, Jørgensen, Jensen, Helgaker, Olsen, (1992) J. Chem. Phys., 97, p. 9178; Minaev, Knuts, Ågren, Vahtras, (1993) Chem. Phys., 175, p. 245; Knuts, Minaev, Ågren, Vahtras, (1994) Theoret. Chim. Acta., 87, p. 343; Ågren, Minaev, Knuts, Response Theory Studies of Triplet-State Spectra and Radiative Lifetimes of Naphthalene, Quinoxaline, and Phthalazine (1994) The Journal of Physical Chemistry, 98, p. 3943; Minaev, (1971) Izv. Vysch. Ucheb. Zeved. Fizika., 8, p. 118; Minaev, (1973) Ph.D. Dissertation, , Tomsk State University, Engelwood Cliffs; Minaev, (1979) Fiz. Mol., 7, p. 34; Minaev, (1971) Izv. Vyssh. Uchebn. Zaved. Fiz., 4, p. 146; Irgibaeva, Minaev, Muldahmetov, Kizner, (1980) J. Appl. Spectry. (USSR), 32, p. 66; Evans, Tucker, (1972) J. Chem. Soc. Faraday Trans. II, 68, p. 174; Olsen, Jørgensen, Linear and nonlinear response functions for an exact state and for an MCSCF state (1985) The Journal of Chemical Physics, 82, p. 3235; Luzanov, Mestechkin, (1972) Teor. Eksp. Khim., 8, p. 435; Dunning, Jr., Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms (1970) The Journal of Chemical Physics, 53, p. 2833; Dunning, Jr., (1971) J. Chem. Phys., 55, p. 716; Sadlej, Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties (1988) Collection of Czechoslovak Chemical Communications, 53, p. 1995; Merer, Mulliken, (1969) Chem. Rev., 69, p. 639; Jensen, Ågren, (1986) Chem. Phys., 104, p. 229; Jørgensen, Olsen, Jensen, (1988) J. Chem. Phys., 74, p. 265; Hettema, Jensen, Jørgensen, Olsen, (1992) J. Chem. Phys., 97, p. 1174; Helgaker, Almlöf, Jensen, Jørgensen, (1986) J. Chem. Phys., 84, p. 6266; Wiberg, Haad, Ellison, Foresman, (1993) J. Phys. Chem., 97, p. 13586; Reid, (1950) J. Chem. Phys., 18, p. 1299; Tsubamura, Mulliken, (1960) J. Am. Chem. Soc., 82, p. 5666; Minaev, Kukueva, Ågren, (1994) J. Chem. Soc. Faraday Trans., 90, p. 1479; Caldwell, Carlacci, Doubleday, Furlani, King, McIver, Jr., (1988) J. Am. Chem. Soc., 110, p. 6901; Caldwell, Cao, (1982) J. Am. Chem. Soc., 104, p. 6174; Gupta, Hammond, (1972) J. Chem. Phys., 57, p. 1789; Serebrennikov, Minaev, (1987) Chem. Phys., 114, p. 359; van Egmond, van der Waals, The phosphorescence of benzene: Zeeman effect and microwave induced emission (1973) Molecular Physics, 26, p. 1147; Buma, van der Waals, Schmidt, de Beer, (1989) J. Chem. Phys., 91, p. 6549; Carr, Pickett, Stucklen, (1942) Rev. Mod. Phys., 14, p. 260; Mulliken, (1942) Rev. Mod. Phys., 14, p. 265; Van der Lugt, Oosterhoff, (1969) J. Am. Chem. Soc., 91, p. 6042; Dauben, Cargill, Coates, Saltiel, (1966) J. Am. Chem. Soc., 88, p. 2742; Srinivasan, (1962) J. Am. Chem. Soc., 84, p. 4141; Flicker, Mosher, Kuppermann, (1977) Chem. Phys. Letters, 45, p. 492; Haugen, Traetteberg, The Molecular Structure of 1,3-Butadiene and 1,3,5-trans-Hexatriene. (1966) Acta Chemica Scandinavica, 20, p. 1726; Traetteberg, The Single and Double Bonds between sp2-Hybridized Carbon Atoms, as Studied by the Gas Electron Diffraction Method. III. The Molecular Structure of 1,3,5-cis-Hexatriene. (1968) Acta Chemica Scandinavica, 22, p. 2294. QCR 20170112

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