Vibronic structure of the 2 Π u ground electronic state of dicyanoacetylene cation revisited by PFI-ZEKE photoelectron spectroscopy and ab initio calculations - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2015

Vibronic structure of the 2 Π u ground electronic state of dicyanoacetylene cation revisited by PFI-ZEKE photoelectron spectroscopy and ab initio calculations

Résumé

(2015): Vibronic structure of the 2 Π u ground electronic state of dicyanoacetylene cation revisited by PFI-ZEKE photoelectron spectroscopy and ab initio calculations, Molecular Physics, The X +2 u ← X 1 + g transition of dicyanoacetylene has been recorded for the first time using pulsed-field-ionisation zero-kinetic-energy photoelectron spectroscopy. The analysis of the photoelectron spectrum allowed an accurate determination of the adiabatic ionisation potential of C 4 N 2 (E i, ad. /hc = 95,479 ± 2 cm −1) and a description of the vibrational structure of the electronic ground state of the cation which is affected by the Renner–Teller effect and the spin–orbit interaction. The spin–orbit coupling constant was measured as −52 ± 2 cm −1. These results are supported by ab initio calculations performed at the complete active space self-consistent field and second-order perturbation theory levels of theory, with extrapolation to the complete basis set limit.
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Dates et versions

hal-01214622 , version 1 (13-10-2015)

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Nicolas Lamarre, Bérenger Gans, Christian Alcaraz, Barbara Cunha de Miranda, Jean-Claude Guillemin, et al.. Vibronic structure of the 2 Π u ground electronic state of dicyanoacetylene cation revisited by PFI-ZEKE photoelectron spectroscopy and ab initio calculations. Molecular Physics, 2015, 113 (24), pp.3946-3954. ⟨10.1080/00268976.2015.1075074⟩. ⟨hal-01214622⟩
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