Cluster ions in saturated vapor over barium difluoride: Structure and thermodynamic properties

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dc.contributor.authorJacob, Fortunatus
dc.contributor.authorPogrebnoi, Alexander M.
dc.contributor.authorPogrebnaya, Tatiana P.
dc.date.accessioned2024-06-17T22:42:35Z
dc.date.available2024-06-17T22:42:35Z
dc.date.issued2016-07-16
dc.description.abstractDifferent cluster ions detected earlier in saturated vapor over barium fluoride have been studied here the oretically. The equilibrium geometrical parameters and vibrational spectra were obtained for the ions BaF3 , Ba2F3+, Ba3F5+, Ba4F7+, and Ba5F9+ . The DFT/B3P86 and MP2 methods were implemented with theTZVP basis sets including the diffuse and polarized basis functions. Along with cluster ions, the dimer molecule Ba2F4 properties were examined; the existence of isomeric forms was confirmed and the rela tive concentration of the isomers was evaluated. The enthalpies of ion molecular reactions were obtained both theoretically and based on experimental data. The enthalpies of formation DfHo(0) of the specieswere determined (in kJ mol 1): 1356 ± 4 (BaF3 ); 1039 ± 12 (Ba2F3+); 2179 ± 16 (Ba3F5+); 3277 ± 35(Ba4F7+); 4316 ± 22 (Ba5F9+); 1859 ± 7 (Ba2F4).en_US
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2016.07.011.
dc.identifier.urihttps://repository.udsm.ac.tz/handle/123456789/6082
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectBarium difluorideen_US
dc.subjectCluster ionsen_US
dc.subjectDFTen_US
dc.subjectMP2en_US
dc.subjectMP4en_US
dc.subjectGeometrical structureen_US
dc.subjectVibrational spectraen_US
dc.subjectEnthalpy of ion molecular reactionsen_US
dc.subjectEnthalpy of formationen_US
dc.subjectThermodynamic functionsen_US
dc.titleCluster ions in saturated vapor over barium difluoride: Structure and thermodynamic propertiesen_US
dc.typeJournal Articleen_US
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