Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry
| dc.contributor.author | Costa, Rene | |
| dc.contributor.author | Pogrebnaya, Tatiana P. | |
| dc.contributor.author | Pogrebnoi, Alexander M. | |
| dc.date.accessioned | 2020-03-11T08:49:15Z | |
| dc.date.available | 2020-03-11T08:49:15Z | |
| dc.date.issued | 2015-03-05 | |
| dc.description | SDG 9: Industry, Innovation, and Infrastructure, SDG 7: Affordable and Clean Energy, SDG 12: Responsible Consumption and Production. | en_US |
| dc.description.abstract | The properties of Rb 2 I + , RbI 2 - , Rb 3 I 2 + and Rb 2 I 3 - ions were studied using two quantum chemical methods, DFT and Møller-Plesset perturbation theory of the 2 nd order. The effective core potential with Def2-QZVP basis set for rubidium atom and SDB-aug-cc-pVTZ basis set for iodine atom were used. According to the results, the equilibrium geometric structure of the triatomic ions was found to be linear of D ∞h symmetry. For the pentaatomic ions, the three isomeric forms were found: the linear (D ∞h ), the kite-shaped (C 2v ), and the bipyramidal (D 3h ), both for the positive and negative ions. For all species, the equilibrium geometric parameters and vibrational spectra have been determined. | en_US |
| dc.identifier.uri | 10.1109/SCAT.2014.7055136 | |
| dc.identifier.uri | http://dspace.nm-aist.ac.tz/handle/123456789/627 | |
| dc.language.iso | en | en_US |
| dc.publisher | IEEE | en_US |
| dc.subject | rubidium iodide | en_US |
| dc.subject | positive and negative cluster ions | en_US |
| dc.subject | quantum chemical computation | en_US |
| dc.subject | geometric structure | en_US |
| dc.subject | vibrational spectra | en_US |
| dc.title | Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry | en_US |
| dc.type | Article | en_US |