The electronic spectrum of linear pentadiynylidene in comparison with isomeric ethynylcyclopropenylidene

文献情報

出版日 2002-06-06

DOI 10.1039/B200608C

インパクトファクター 3.676

著者

Andreas Mavrandonakis, Max Mühlhäuser, George E. Froudakis, Sigrid D. Peyerimhoff

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要旨

Approximate transition energies and oscillator strengths are computed with large-scale multi-reference configuration interaction calculations to differentiate between linear pentadiynylidene HC5H and its Cs symmetric isomer ethynylcyclopropenylidene HC3C2H by certain fingerprints in their electronic spectra. The first dipole-allowed transition of the HC5H spectrum is obtained at 2.76 eV (3Σ−u ← X 3Σ−g) in reasonable agreement with experimental measurements of 434 nm (2.86 eV) in neon matrix. The oscillator strength of 3Σ−u ← X 3Σ−g of linear HC5H is computed with f = 0.007, a value similar to what we obtain for linear HC7H (f = 0.005). In addition a second very strong 3Σ−u ← X3Σ−g transition is predicted by the calculations around 7.3 eV. The yet-to-be-observed electronic spectrum of HC3C2H is characterized by four strong transitions calculated at 4.79 eV (2 1A″), 6.17 eV (2 1A′), 7.27 eV (3 1A′) and 7.74 eV (4 1A′). The first transition of HC3C2H 1 1A″ ← X 1A′ is calculated to be very weak and at much higher energy (3.64 eV) than the first 3Σ−u ← X 3Σ−g transition of the linear isomer.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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