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HCN2+ dication spectroscopy: theoretical and experimental investigations

Abstract : The present work combines experimental and theoretical investigations of HCN2+ to investigate the spectroscopy and dissociation dynamics of this dication. Its spectrum is a complex blend of overlapping features, consistent with theoretical calculations showing that the low-lying electronic states of HCN2+ exhibit Renner-Teller and vibronic interactions. The double ionisation spectra are dominated by C-N stretching excitations for all the electronic states investigated. Long-lived HCN2+ ions are observed and are believed to be in low vibrational levels of the X (3)Sigma(-) and/or (1)Delta and/or (1)Sigma(+) electronic states; some have metastable lifetimes of about 25 ns. The formation of H+ + CN+ products is attributed to predissociation by the lowest (3)A" component resulting from a conical intersection between the X(3)Sigma(-) and (3)Pi States. The overall predissociation processes involve vibronic, Renner-Teller and spin-orbit couplings between several electronic states of HCN2+ (C) 2004 Elsevier B.V. All rights reserved.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693859
Contributor : M. Hochlaf <>
Submitted on : Thursday, May 3, 2012 - 8:25:20 AM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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M. Hochlaf, A. Pilcher-Clayton, J. H. D. Eland. HCN2+ dication spectroscopy: theoretical and experimental investigations. Chemical Physics, Elsevier, 2005, 309 (2-3), pp.291--301. ⟨10.1016/j.chemphys.2004.09.026⟩. ⟨hal-00693859⟩

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