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Title: Intermolecular polarizabilities in H{sub 2}-rare-gas mixtures (H{sub 2}–He, Ne, Ar, Kr, Xe): Insight from collisional isotropic spectral properties

The report presents results of theoretical and numerical analysis of the electrical properties related to the isotropic part of the polarizability induced by interactions within compounds built up of a hydrogen H{sub 2} molecule and a set of noble gas atoms, Rg, ranging from the least massive helium up to the heaviest xenon perturber. The Cartesian components of the collisional polarizabilities of the H{sub 2}–Rg systems are found by means of the quantum chemistry methods and their dependence on the intermolecular distance is determined. On the basis of these data, the spherical, symmetry adapted components of the trace polarizability are derived in order to provide data sets that are convenient for evaluating collisional spectral profiles of the isotropic polarized part of light scattered by the H{sub 2}–Rg mixtures. Three independent methods of numerical computing of the spectral intensities are applied at room temperature (295 K). The properties of the roto-translational profiles obtained are discussed in order to determine the role played by contributions corresponding to each of the symmetry adapted parts of the trace polarizability. By spreading the analysis over the collection of the H{sub 2}–Rg systems, evolution of the spectral properties with the growing masses of the supermolecular compoundsmore » can be observed.« less
Authors:
;  [1] ;  [2] ;  [3] ; ;  [4]
  1. Nonlinear Optics Division, Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland)
  2. Laboratoire de photonique d’Angers, Université d’Angers, 2 boulevard Lavoisier, 49045 Angers (France)
  3. Department of Chemistry and Molecular Biology, University of Gothenburg, SE 412 96 Gothenburg (Sweden)
  4. Department of Chemistry, University of Patras, GR-26500 Patras (Greece)
Publication Date:
OSTI Identifier:
22419802
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; HELIUM; HYDROGEN; INTERACTIONS; MIXTURES; MOLECULES; NUMERICAL ANALYSIS; POLARIZABILITY; XENON