Structure and thermodynamic properties of cluster ions in saturated vapour over barium dibromide

Simple item page
dc.contributor.authorJacob, Fortunatus
dc.contributor.authorPogrebnaya, Tatiana P.
dc.contributor.authorPogrebnoi, Alexander M.
dc.date.accessioned2024-06-17T22:42:20Z
dc.date.available2024-06-17T22:42:20Z
dc.date.issued2016-12-27
dc.description.abstractThe structure and thermodynamic properties of cluster ions detected earlier in saturated vapour over barium dibromide were studied theoretically. The equilibrium geometrical parameters and vibrational spectra were computed for the ions BaBr3 , Ba2Br3 + , Ba3Br5 + , Ba4Br7 + and Ba5Br9 + ; the DFT and MP2 methods with triple-zeta valence basis sets were used. The enthalpies of ion molecular reactions were obtained both theoretically through the total energies of participants and based on experimental data. The theo retical results were scrutinized with respect to methods of computation (DFT, MP2, and MP4). The enthalpies of formation DfHo (0) of the ions have been determined (in kJ mol 1 ): 858 ± 6 (BaBr3 ); 293 ± 10 (Ba2Br3 + ); 982 ± 20 (Ba3Br5 + ); 1644 ± 30 (Ba4Br7 + ); 2282 ± 17 (Ba5Br9 + ).en_US
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2016.12.035
dc.identifier.urihttps://repository.udsm.ac.tz/handle/123456789/6081
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectBarium dibromideen_US
dc.subjectCluster ionsen_US
dc.subjectDFTen_US
dc.subjectMP2en_US
dc.subjectMP4en_US
dc.subjectGeometrical structureen_US
dc.subjectVibrational spectraen_US
dc.subjectEnthalpies of ion molecular reactionsen_US
dc.subjectEnthalpies of formationen_US
dc.subjectThermodynamic functionsen_US
dc.titleStructure and thermodynamic properties of cluster ions in saturated vapour over barium dibromideen_US
dc.typeJournal Articleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
FORTUNATUS JACOB PAPER TWO.pdf
Size:
1.67 MB
Format:
Adobe Portable Document Format
Description:
main article
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Chemistry Department