Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
| dc.contributor.author | Jacob, Fortunatus | |
| dc.contributor.author | Pogrebnaya, Tatiana P. | |
| dc.contributor.author | Pogrebnoi, Alexander M. | |
| dc.date.accessioned | 2020-03-10T07:05:07Z | |
| dc.date.available | 2020-03-10T07:05:07Z | |
| dc.date.issued | 2017-10-01 | |
| dc.identifier.uri | https://doi.org/10.1016/j.comptc.2017.08.022 | |
| dc.identifier.uri | http://dspace.nm-aist.ac.tz/handle/123456789/620 | |
| dc.description | This research article published by Elsevier B.V., 2017 | en_US |
| dc.description.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 theoretically 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+). | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier B.V. | en_US |
| dc.subject | Cluster ions | en_US |
| dc.subject | Geometrical structure | en_US |
| dc.subject | Vibrational spectra | en_US |
| dc.subject | Barium diiodide | en_US |
| dc.subject | Enthalpies of formation | en_US |
| dc.subject | Thermodynamic functions | en_US |
| dc.subject | MP2 and MP4 | en_US |
| dc.title | Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties | en_US |
| dc.type | Article | en_US |
