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The cluster ionsandthat were detected earlier in vapour over strontium dichloride at high temperatures ranging from 1100 to 1500 K have been studied theoretically. The equilibrium geometrical properties, vibrational spectra and thermodynamic properties were investigated by using the DFT, MP2 and MP4 methods. From the alternative structures considered, it was observed that the ions,,andcorrespond to  D3h  symmetry andcorresponds to  C2v  configuration, no isomers were identified for all cluster ions from the considered alternative structures. The enthalpies of formation,(0) of the cluster ions were determined (in kJ mol –1 ):(),(),(),and.

molecular physics

Quantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichloride