CRYSTAL STRUCTURE AND LOW-TEMPERATURE METHYL-GROUP DYNAMICS OF COBALT AND NICKEL ACETATES
作者： B. Nicolaï , G. J. Kearley , M. R. Johnson , F. Fillaux , E. Suard
DOI: 10.1063/1.477577
关键词:
摘要: The crystal structures of cobalt and nickel acetate tetrahydrate have been determined at room-temperature liquid-helium temperature by neutron powder diffraction the fully deuterated salts. Molecular mechanics ab initio methods based on these structural results then used to calculate rotational potentials experienced methyl groups. We also inelastic scattering measure potential via tunneling spectrum groups, this has enabled us compare different for calculation partial charges in ionic compounds. Good agreement between observables calculations obtained both compounds when are recalculate every step rotation.
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