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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. September 2003, Volume 2, Number 9, 578-588

Ab initio MR-CI Investigation of Linear HC5H+ and HC7H+
Max Muhlhauser, Jan Haubrich, Giannis Mpourmpakis, Andreas Mavrandonakis, and George E. Froudakis
Internet Electron. J. Mol. Des. 2003, 2, 578-588

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Abstract:
Linear hydrocarbon clusters with a large ratio of carbon to hydrogen are expected to be widely distributed in the interstellar environments. Positively charged clusters are very reactive and provide difficulties for experimental investigation. On the other hand it is known that theoretical studies of excited states can predict approximate transition energies and oscillator strengths so that such computations are an almost ideal tool to help the experimental search. Multi-reference configuration interaction (MR-CI) calculations are employed to compute the vertical electronic spectra of HC5H+ and HC7H+. The lowest dipole-allowed transitions are computed at 2.56 eV (HC5H+) and 2.34 eV (HC7H+) in reasonable agreement with experimental work of 499 nm (2.47 eV, HC5H+) and 600 nm (2.06 eV, HC7H+). Further transitions with relatively large oscillator strength are predicted at 3.85 eV (32Πg) and 7.03 eV (42Πg) for HC5H+ and at 3.17 eV (32Πu) and 6.01 eV (42Πu) for HC7H+. In both molecules the energy difference between SOMO and LUMO is similar to the energy difference between HOMO and SOMO. The description of the two corresponding states shows multi-reference character. The lowering of these transition energies on increase of chain-length is in line with a smaller HOMO-SOMO and SOMO-LUMO gap.

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