Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
Loading...
Date
2017-08-22
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
The cluster ions Ba2I3
+
, Ba3I5
+ and Ba4I7
+ were detected earlier in saturated vapour over barium diiodide
using high temperature mass spectrometric technique. In this work the structure and thermodynamic
properties of the species BaI3
, Ba2I3
+
, Ba3I5
+
, Ba4I7
+
, and Ba5I9
+ have been studied theoretically by using the
density functional theory (DFT/B3P86) and Møller–Plesset perturbation theory (MP2 and MP4) with
triple-zeta valence basis sets. The enthalpies of ion molecular reactions have been determined both the oretically and based of available experimental data; the enthalpies of formation of the cluster ions are
found as follows (in kJ mol 1
): 709 ± 6, (BaI3
), 96 ± 10 (Ba2I3
+
), 654 ± 15 (Ba3I5
+
), 1177 ± 20 (Ba4I7
+
)
and 1686 ± 20 (Ba5I9
+
).
Description
Keywords
Cluster ions, Geometrical structure, Vibrational spectra, Barium diiodide, Enthalpies of formation, Thermodynamic functions, DFT, MP2 and MP4