Abstract
A full normal coordinates analysis of the Cr(NH 3) 3+ 6 ion has been carried out in which the complex is treated as a 25-atom system with freely rotating ammine groups. The parameters appropriate to both valence and Urey—Bradley force fields are evaluated using data from i.r., Raman and vibronic spectroscopy and their values discussed. A complete set of symmetry coordinates and the potential energy distribution are given. The calculated vibrational wavenumbers and potential energy distribution for Cr(ND 3) 3+ 6 are then compared with experiment. The only modes which are significantly mixed are the T 1 u CrND bend and CrN stretch of the deuterated species. The agreement between the 13-atom Cr(NX) 6 and 25-atom Cr(NH 3) 6 models of the cation is good except for the T 1 g CrNH bend.
Published Version
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