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| - A Comparative ab Initio Multireference Single and Double Excitation ConfigurationInteraction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers
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| - Multireference configuration interaction (MRD-CI) calculations are performed to compute the electronic spectraof the three low-lying isomers of C5H, a molecule of radio-astronomical interest. The electronic spectrum oflinear C5H is dominated by two transitions computed at 4.13 eV (2Π ← X2Π) and 6.11 eV (2Π ← X2Π). Τhefirst dipole-allowed transition is calculated at 2.54 eV (2Δ ← X2Π). Further relatively strong excitations areobtained at 2.71 eV (2Σ- ← X2Π) and 4.00 eV (2Π ← X2Π). The first dipole-allowed excitation of a C2vsymmetric ring-chain isomer is calculated at 1.27 eV (2A1 ← X2B2). Up to 3.61 eV (2A2 ← X2B2), no otherdipole-allowed transitions are obtained, whereas the spectrum of a Cs symmetric ring-chain structure showsseveral dipole-allowed excitations in the energy interval between 0.85 and 2.53 eV, including a dominatingtransition computed at 1.67 eV (2A‘ ← X2A‘).
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