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Lattice-parameter dependence of translation/rotation coupling potentials

Authors
Journal
Physica B Condensed Matter
0921-4526
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/s0921-4526(99)01439-8
Keywords
  • Disordered Materials
  • Crystal Structures
  • Molecular Systems

Abstract

Abstract Translation/rotation coupling leads to a square distribution of nuclear-density for three-fold rotors. Experimentally, the orientation of this square is found to vary between the isostructural salts Co(NH 3) 6(PF 6) 2 and Ni(NH 3) 6(PF 6) 2 . Ab initio calculations show the same orientation for any isolated hexammine ion, but the use of pair-potentials for extended models reveals a lattice-parameter dependence of the orientation which is in broad agreement with experiment.

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