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

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dc.contributor.authorSospeter, Imani
dc.contributor.authorFortunatus, Jacob
dc.date.accessioned2024-06-17T22:45:35Z
dc.date.available2024-06-17T22:45:35Z
dc.date.issued2022-02-14
dc.description.abstractThe cluster ions SrCl− 3 , Sr2Cl+ 3 , Sr3Cl+ 5 , Sr4Cl+ 7 and Sr5Cl+ 9 that were detected earlier in vapour over strontium dichloride at high temperatures ranging from 1100 to 1500 K have been studied theo retically. The equilibrium geometrical properties, vibrational spectra and thermodynamic properties were investigated by using the DFT, MP2 and MP4 methods. From the alternative structures consid ered, it was observed that the ions SrCl− 3 , Sr2Cl+ 3 , Sr3Cl+ 5 and Sr5Cl+ 9 correspond to D3h symmetry and Sr4Cl+ 7 corresponds to C2v configuration, no isomers were identified for all cluster ions from the considered alternative structures. The enthalpies of formation, fHo(0) of the cluster ions were deter mined (in kJ mol–1): −994 ± 3 (SrCl− 3 ), −410 ± 12 (Sr2Cl+ 3 ), −1202 ± 16 (Sr3Cl+ 5 ), −1962 ± 27 and −2718 ± 20.en_US
dc.identifier.doihttps://doi.org/10.1080/00268976.2022.2037773
dc.identifier.urihttps://repository.udsm.ac.tz/handle/123456789/6087
dc.language.isoenen_US
dc.publisherTaylor and Francisen_US
dc.subjectDFTen_US
dc.subjectMP2en_US
dc.subjectMP4en_US
dc.subjectgeometrical propertiesen_US
dc.subjectthermodynamic propertiesen_US
dc.titleQuantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichlorideen_US
dc.typeJournal Articleen_US
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