The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in equilibrium vapour over rubidium chloride previously. The quantum chemical calculations by DFT with hybrid functional B3P86 and MP2 methods were performed. The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and full electron aug–cc–pVTZ (6s5p3d2f) basis set for chlorine atom were used. The equilibrium configuration was confirmed to be rhomb of symmetry D2h for dimer Rb2Cl2, distorted cube (Td) for tetramer Rb4Cl4 and polyhedral (C3v) for heptaatomic ions Rb4Cl3+ and Rb3Cl4–. For the trimer molecule Rb3Cl3 two isomers have been revealed: hexagonal (D3h) and butterfly-shaped (C2v), the latter has lower energy and is proved to be predominant in equilibrium vapour in a broad temperature range.
| Published in | American Journal of Applied Chemistry (Volume 3, Issue 6) |
| DOI | 10.11648/j.ajac.20150306.18 |
| Page(s) | 224-231 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2015. Published by Science Publishing Group |
Ionic and Molecular Clusters, Rubidium Chloride, Geometrical Structure, Vibrational Spectra, DFT, MP2, Isomers
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APA Style
Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. (2015). Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride. American Journal of Applied Chemistry, 3(6), 224-231. https://doi.org/10.11648/j.ajac.20150306.18
ACS Style
Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi. Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride. Am. J. Appl. Chem. 2015, 3(6), 224-231. doi: 10.11648/j.ajac.20150306.18
AMA Style
Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride. Am J Appl Chem. 2015;3(6):224-231. doi: 10.11648/j.ajac.20150306.18
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Download@article{10.11648/j.ajac.20150306.18,
author = {Ismail Abubakari and Tatiana Pogrebnaya and Alexander Pogrebnoi},
title = {Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride},
journal = {American Journal of Applied Chemistry},
volume = {3},
number = {6},
pages = {224-231},
doi = {10.11648/j.ajac.20150306.18},
url = {https://doi.org/10.11648/j.ajac.20150306.18},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20150306.18},
abstract = {The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in equilibrium vapour over rubidium chloride previously. The quantum chemical calculations by DFT with hybrid functional B3P86 and MP2 methods were performed. The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and full electron aug–cc–pVTZ (6s5p3d2f) basis set for chlorine atom were used. The equilibrium configuration was confirmed to be rhomb of symmetry D2h for dimer Rb2Cl2, distorted cube (Td) for tetramer Rb4Cl4 and polyhedral (C3v) for heptaatomic ions Rb4Cl3+ and Rb3Cl4–. For the trimer molecule Rb3Cl3 two isomers have been revealed: hexagonal (D3h) and butterfly-shaped (C2v), the latter has lower energy and is proved to be predominant in equilibrium vapour in a broad temperature range.},
year = {2015}
}
TY - JOUR T1 - Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride AU - Ismail Abubakari AU - Tatiana Pogrebnaya AU - Alexander Pogrebnoi Y1 - 2015/12/22 PY - 2015 N1 - https://doi.org/10.11648/j.ajac.20150306.18 DO - 10.11648/j.ajac.20150306.18 T2 - American Journal of Applied Chemistry JF - American Journal of Applied Chemistry JO - American Journal of Applied Chemistry SP - 224 EP - 231 PB - Science Publishing Group SN - 2330-8745 UR - https://doi.org/10.11648/j.ajac.20150306.18 AB - The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in equilibrium vapour over rubidium chloride previously. The quantum chemical calculations by DFT with hybrid functional B3P86 and MP2 methods were performed. The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and full electron aug–cc–pVTZ (6s5p3d2f) basis set for chlorine atom were used. The equilibrium configuration was confirmed to be rhomb of symmetry D2h for dimer Rb2Cl2, distorted cube (Td) for tetramer Rb4Cl4 and polyhedral (C3v) for heptaatomic ions Rb4Cl3+ and Rb3Cl4–. For the trimer molecule Rb3Cl3 two isomers have been revealed: hexagonal (D3h) and butterfly-shaped (C2v), the latter has lower energy and is proved to be predominant in equilibrium vapour in a broad temperature range. VL - 3 IS - 6 ER -
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