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Title: Photoabsorption spectrum of helium trimer cation—Theoretical modeling

The photoabsorption spectrum of He{sub 3}{sup +} is calculated for two semiempirical models of intracluster interactions and compared with available experimental data reported in the middle UV range [H. Haberland and B. von Issendorff, J. Chem. Phys. 102, 8773 (1995)]. Nuclear delocalization effects are investigated via several approaches comprising quantum samplings using either exact or approximate (harmonic) nuclear wavefunctions, as well as classical samplings based on the Monte Carlo methodology. Good agreement with the experiment is achieved for the model by Knowles et al., [Mol. Phys. 85, 243 (1995); Mol. Phys. 87, 827 (1996)] whereas the model by Calvo et al., [J. Chem. Phys. 135, 124308 (2011)] exhibits non-negligible deviations from the experiment. Predictions of far UV absorption spectrum of He{sub 3}{sup +}, for which no experimental data are presently available, are reported for both models and compared to each other as well as to the photoabsorption spectrum of He{sub 2}{sup +}. A simple semiempirical point-charge approximation for calculating transition probabilities is shown to perform well for He{sub 3}{sup +}.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Centre of Excellence IT4Innovations and Department of Applied Mathematics, VSB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava (Czech Republic)
  2. Regional Centre of Advanced Technologies and Materials and Department of Physical Chemistry, Faculty of Science, Palacký University, Tř. 17. listopadu 12, 771 46 Olomouc (Czech Republic)
  3. Laboratoire Collisions Agrégats Réactivité, IRSAMC and UMR5589 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex (France)
  4. J. Heyrovský Institute of Physical Chemistry, ASCR, v.v.i., Dolejškova 3, 182 23 Praha (Czech Republic)
  5. Laboratoire de Chimie et de Physique Quantiques, IRSAMC and UMR5626 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex (France)
Publication Date:
OSTI Identifier:
22224090
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 20; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ABSORPTION SPECTRA; APPROXIMATIONS; HELIUM; HELIUM IONS; INTERACTIONS; MONTE CARLO METHOD; POINT CHARGE; PROBABILITY; WAVE FUNCTIONS