Inorganic Chemistry, Vol.35, No.25, 7450-7451, 1996
Calculated Structure and Optical-Properties of Tl2Pt(CN)(4)
The experimental crystal structure of Tl2Pt(CN)(4) suggests a molecular crystal. Theoretical calculations on the monomer give a much shorter Tl-Pt distance of 287.7 pm. The correlation-induced s(2)-d(8) interaction strongly shortens the bond, but crystal-field effects are suggested to overcompensate for this contribution. The experimental UV bands are well-reproduced.
Keywords:CONFIGURATION-INTERACTION CALCULATIONS;ABINITIO PSEUDOPOTENTIALS;ELECTRONIC-STRUCTURE;ATTRACTION;LUMINESCENT;PT(CN)42;ELEMENTS;BINDING;SPECTRA;FORCES