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This work reports the structural, vibrational and thermodynamic properties of the cluster ions,,,andwhich were detected earlier in vapour over strontium diiodide at high temperatures ranging from 1000–1200 K. Three theoretical methods, DFT, MP2 and MP4 were used to compute the equilibrium geometrical properties, vibrational spectra and thermodynamic properties. Different geometrical structures were considered for the ions, it was observed that the ions,,, andcorrespond to  D3h  point group andcorresponds to  C2v  configuration. From the considered alternative structures for all ions, no isomers were identified. The results for the enthalpies of dissociation reactions,(0) and formation of the ions,(0) are respectively presented in kJ mol –1  as ((0),(0)): 243.5 ± 4, -707 ± 04 (); 294.5 ± 13, -45.6 ± 13 (); 267.1 ± 17, -588 ± 17 (); 239.4 ± 26, -1102 ± 26 (); and 214.0±21, -1591 ± 21 ().

molecular physics

Computational and theoretical investigation of the geometrical structures, vibrational spectra and thermodynamic properties of the ionic and molecular clusters existing in vapours over strontium diiodide