Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra

Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi

doi:doi:10.11648/j.ijctc.20150305.11

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Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra

Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi

Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 5)

Received: 15 September 2015 Accepted: 24 September 2015 Published: 19 October 2015

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Abstract

In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb₃F₃ and ionic clusters Rb₂F₊, RbF₂_-, Rb₃F₂₊, and Rb₂F₃_- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D_∞h symmetry, whereas for pentaatomic ions Rb₃F₂₊, RbF₃_- and trimer molecule Rb₃F₃ different isomers have been revealed. For the ions Rb₃F₂₊, Rb₂F₃_- three isomers were confirmed to be equilibrium; the linear (D_∞h), the planar cyclic (C_2v) and the bipyramidal (D_3h) while for trimer Rb₃F₃, two isomers were found; the hexagonal (D_3h) and the “butterfly-shaped” (C_2v) configuration.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 5)
DOI	10.11648/j.ijctc.20150305.11
Page(s)	34-44
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

Keywords

Geometrical Structure, Vibrational Spetra, Ionic Clusters, Hybrid Functional, Density Functional Theory, Møller–Plesset Perturbation Theory, Effective Core Potential, Isomers, Basis Set

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Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. (2015). Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. International Journal of Computational and Theoretical Chemistry, 3(5), 34-44. https://doi.org/10.11648/j.ijctc.20150305.11

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Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int. J. Comput. Theor. Chem. 2015, 3(5), 34-44. doi: 10.11648/j.ijctc.20150305.11

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AMA Style

Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int J Comput Theor Chem. 2015;3(5):34-44. doi: 10.11648/j.ijctc.20150305.11

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@article{10.11648/j.ijctc.20150305.11,
  author = {Ismail Abubakari and Tatiana Pogrebnaya and Alexander Pogrebnoi},
  title = {Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {5},
  pages = {34-44},
  doi = {10.11648/j.ijctc.20150305.11},
  url = {https://doi.org/10.11648/j.ijctc.20150305.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150305.11},
  abstract = {In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.},
 year = {2015}
}

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TY  - JOUR
T1  - Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
AU  - Ismail Abubakari
AU  - Tatiana Pogrebnaya
AU  - Alexander Pogrebnoi
Y1  - 2015/10/19
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150305.11
DO  - 10.11648/j.ijctc.20150305.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 34
EP  - 44
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150305.11
AB  - In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.
VL  - 3
IS  - 5
ER  -

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Author Information

Ismail Abubakari

The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania
Tatiana Pogrebnaya

The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania
Alexander Pogrebnoi

The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania

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APA Style

Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. (2015). Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. International Journal of Computational and Theoretical Chemistry, 3(5), 34-44. https://doi.org/10.11648/j.ijctc.20150305.11

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ACS Style

Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int. J. Comput. Theor. Chem. 2015, 3(5), 34-44. doi: 10.11648/j.ijctc.20150305.11

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AMA Style

Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int J Comput Theor Chem. 2015;3(5):34-44. doi: 10.11648/j.ijctc.20150305.11

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@article{10.11648/j.ijctc.20150305.11,
  author = {Ismail Abubakari and Tatiana Pogrebnaya and Alexander Pogrebnoi},
  title = {Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {5},
  pages = {34-44},
  doi = {10.11648/j.ijctc.20150305.11},
  url = {https://doi.org/10.11648/j.ijctc.20150305.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150305.11},
  abstract = {In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.},
 year = {2015}
}

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TY  - JOUR
T1  - Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
AU  - Ismail Abubakari
AU  - Tatiana Pogrebnaya
AU  - Alexander Pogrebnoi
Y1  - 2015/10/19
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150305.11
DO  - 10.11648/j.ijctc.20150305.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 34
EP  - 44
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150305.11
AB  - In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.
VL  - 3
IS  - 5
ER  -

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