Journal of Physical Chemistry, Vol.98, No.4, 1117-1120, 1994
Crf62- - A Stable Dianion in the Gas-Phase
The stability of the CrF62- dianion toward dissociation to CrF5- + F- was studied by calculating the potential energy surface both at the RHF and at the MCPF correlated level of approximation. For the CrF5- molecule the trigonal bipyramid was calculated to be the most stable structure. Although the energy of CrF62- is found to be higher than that of the CrF5- + F- system, the energy barrier of the reaction path is sufficiently wide and high so as to prevent the dissociation process.