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• W2017049276 endingPage "1753" @default.
• W2017049276 startingPage "1742" @default.
• W2017049276 abstract "The ensuremath{pi}-electronic excitations and excited-state geometries of trans-stilbene (tS) are found by combining exact solutions of the Pariser-Parr-Pople (PPP) model and semiempirical Parametric Method 3 (PM3) calculations. Comprehensive comparisons with tS spectra are obtained and related to the fluorescence and topological alternation of poly(paraphenylenevinylene) (PPV). The one-photon absorption and triplet of tS correspond, respectively, to singlet and triplet bipolarons confined to two phenyls, while the ${mathrm{tS}}^{2mathrm{ensuremath{-}}}$ ground state is a confined charged bipolaron. Independent estimates of the relaxation energy between vertical and adiabatic excitation show the bipolaron binding energy to depend on both charge and spin, as expected for interacting ensuremath{pi} electrons in correlated or molecular states. Complete configuration interaction within the PPP model of tS accounts for the singlet-triplet gap, for the fine-structure constants and triplet-triplet spectra, for two-photon transitions and intensities, and for one-photon spectra and the radiative lifetime, although the relative position of nearly degenerate covalent and ionic singlets is not resolved. The planar PM3 geometry and low rotational barrier of tS agree with resolved rotational and vibrational spectra in molecular beams. PM3 excitation and relaxation energies for tS bipolarons are consistent with experiment and with PPP results. Instead of the exciton model, we interpret tS excitations in terms of states that are localized on each ring or extended over an alternating chain, as found exactly in Huckel theory, and find nearly degenerate transitions between extended and localized states in the singlet, triplet, and dianion manifolds. The large topological alternation of the extended system increases the ionicity and interchanges the order of the lowest one- and two-photon absorption of PPV relative to polyenes." @default.
• W2017049276 created "2016-06-24" @default.
• W2017049276 creator A5000862593 @default.
• W2017049276 creator A5055101829 @default.
• W2017049276 creator A5058658250 @default.
• W2017049276 creator A5083049240 @default.
• W2017049276 date "1993-01-15" @default.
• W2017049276 modified "2023-10-03" @default.
• W2017049276 title "Excitation and relaxation energies of<i>trans</i>-stilbene: Confined singlet, triplet, and charged bipolarons" @default.
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• W2017049276 doi "https://doi.org/10.1103/physrevb.47.1742" @default.
• W2017049276 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/10006208" @default.
• W2017049276 hasPublicationYear "1993" @default.
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