Abstract
On the basis of new and recent experimental data, a complete full normal coordinate analysis has been undertaken for the 25 atom system Ni(NH 3) 2+ 6 in the salt Ni(NH 3) 6Cl 2, assuming a perfect octahedral environment and freely rotating NH 3 groups about the NiN axis. The calculation has been carried out for two main reasons: Firstly, there is no strong experimental evidence to support a descent of symmetry from O h to D 3 d , and secondly, previous intensity calculations in centro-symmetric coordination compound of the transition metal ions (R. Acevedo, in Vibronic Processes in Inorganic Chemistry (edited by C. D. Flint), NATO ASI Series C, 288, 139 (1988) [1] and Refs therein), have shown the sensitivity of the calculated vibronic intensity on the details of the intermolecular force field. Two different modified general valence force fields are put forward to describe the dynamics of this polyatomic system and both of them give strong support to the spectral assignments given in the present work. Finally, and for the sake of completeness, values for the mean amplitudes of vibration are reported at different temperatures.
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