Abstract
The equilibrium geometrical parameters and frequencies of the normal vibrations of Ln2Cl7− ions (Ln = La and Lu) and the enthalpies of the dissociation reactions Ln2Cl7− → Ln2Cl6 + Cl− and Ln2Cl7− → LnCl3 + LnCl4− were calculated at the MP2 and MP4 levels (with regard to single, double, triple, and quadruple perturbations). The basis set superposition errors were eliminated by using the counterpoise approach. The potential energy surface of the Ln2Cl7− ions was found to reach a minimum for a configuration with three bridging and four terminal Cl atoms (symmetry C2). The terminal fragments LnCl2 show almost free inherent rotation. The lanthanide compression of the interatomic Ln-Cl distances differed for the bridging and terminal Ln-Cl bonds. The calculated enthalpies of dissociation of the Ln2Cl7− ions were compared with data from high-temperature mass spectrometry.
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