Structure and thermodynamic properties of cluster ions in saturated vapour over barium dibromide
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Date
2016-12-27
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
The 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
+
).
Description
Keywords
Barium dibromide, Cluster ions, DFT, MP2, MP4, Geometrical structure, Vibrational spectra, Enthalpies of ion molecular reactions, Enthalpies of formation, Thermodynamic functions