Modeling of HeN+ clusters. II. Calculation of He3+ vibrational spectrum

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  • František Karlický
    University of Ostrava 1 Department of Physics, Faculty of Science, , 30 dubna 22, 701 03 Ostrava, Czech Republic
  • Bruno Lepetit
    Université Paul Sabatier 2 Laboratoire Collisions Agrégats Réactivité, UMR5589 du CNRS, , 118 route de Narbonne, 31062 Toulouse Cedex, France
  • René Kalus
    University of Ostrava 1 Department of Physics, Faculty of Science, , 30 dubna 22, 701 03 Ostrava, Czech Republic
  • Ivana Paidarová
    J. Heyrovský Institute of Physical Chemistry 3 , Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Praha 8, Czech Republic
  • Florent Xavier Gadéa
    Université Paul Sabatier 4 Laboratoire de Chimie et Physique Quantique, UMR5626 du CNRS, , 118 route de Narbonne, 31062 Toulouse Cedex, France

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<jats:p>We have computed the vibrational spectrum of the helium ionized trimer He3+ using three different potential energy surfaces [D. T. Chang and G. L. Gellene, J. Chem. Phys. 119, 4694 (2003); E. Scifoni et al., ibid. 125, 164304 (2006); I. Paidarová et al., Chem. Phys. 342, 64 (2007)]. Differences in the details of these potential energy surfaces induce discrepancies between bound state energies of the order of 0.01eV. The effects of the geometric phase induced by the conical intersection between the ground electronic potential energy surface and the first excited one are studied by computing vibrational spectra with and without this phase. The six lowest vibrational bound states are negligibly affected by the geometric phase. Indeed, they correspond to wavefunctions localized in the vicinity of the linear symmetric configurations and can be assigned well defined vibrational quantum numbers. On the other hand, higher excited states are delocalized, cannot be assigned definite vibrational quantum numbers, and the geometric phase shifts their energies by approximately 0.005eV.</jats:p>

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