Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride

Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi

doi:doi:10.11648/j.ajac.20150306.18

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Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride

Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi

Received: 19 October 2015 Accepted: 27 October 2015 Published: 22 December 2015

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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 D_2h for dimer Rb₂Cl₂, distorted cube (T_d) for tetramer Rb₄Cl₄ and polyhedral (C_3v) for heptaatomic ions Rb₄Cl₃⁺ and Rb₃Cl₄^–. For the trimer molecule Rb₃Cl₃ two isomers have been revealed: hexagonal (D_3h) and butterfly-shaped (C_2v), the latter has lower energy and is proved to be predominant in equilibrium vapour in a broad temperature range.

DOI	10.11648/j.ajac.20150306.18
Published in	American Journal of Applied Chemistry (Volume 3, Issue 6, December 2015)
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), 2024. Published by Science Publishing Group

Keywords

Ionic and Molecular Clusters, Rubidium Chloride, Geometrical Structure, Vibrational Spectra, DFT, MP2, Isomers

References

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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

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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

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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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@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}
}

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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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Author Information

Ismail Abubakari

The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania
Tatiana Pogrebnaya

The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania
Alexander Pogrebnoi

The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania

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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

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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

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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

Copy | 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}
}

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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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