Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry

Costa, Rene; Pogrebnaya, Tatiana; Pogrebnoi, Alexander

doi:10.1109/scat.2014.7055136

Cited by 2 publications

(3 citation statements)

References 9 publications

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“…It may be explained by prevailing of the competing entropy factor as it was predicted above. The existence of similar three isomeric forms was discussed previously regarding the pentaatomic ions over CsF [14] and RbI [15] where the linear (or close to linear) isomers were proved to be predominant in equilibrium vapours. Therefore the entropy factor is significant to conclude which isomer is predominant in equilibrium vapour.…”

Section: Pentaatomic Rb 3 F 2 + and Rb 2 F 3 -Ionsmentioning

confidence: 54%

“…Other properties of clusters like electronic, optical, magnetic, and structural are strongly depend on their size and composition [2,3] thus the possibility that materials with desired properties can be made is accustomed by changing the magnitude and structure of the cluster aggregates [4]. Extensive studies of the properties of alkali halide cluster ions had been done previously using different methods [5][6][7][8][9][10][11][12][13][14][15]. High temperature mass spectrometry is well known as a successful method for investigation of ionic clusters in gaseous phase [16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

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

Abubakari¹,

Pogrebnaya²,

Pogrebnoi³

2015

IJCTC

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In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb 3 F 3 and ionic clusters Rb 2 F + , RbF 2-, Rb 3 F 2 + , and Rb 2 F 3 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 Rb 3 F 2 + , Rb 2 F 3 and trimer molecule Rb 3 F 3 different isomers have been revealed. For the ions Rb 3 F 2 + , Rb 2 F 3 three isomers were confirmed to be equilibrium; the linear (D∞ h), the planar cyclic (C 2v) and the bipyramidal (D 3h) while for trimer Rb 3 F 3 , two isomers were found; the hexagonal (D 3h) and the "butterfly-shaped" (C 2v) configuration.

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Section: Pentaatomic Rb 3 F 2 + and Rb 2 F 3 -Ionsmentioning

confidence: 54%

Section: Introductionmentioning

confidence: 99%

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

Abubakari¹,

Pogrebnaya²,

Pogrebnoi³

2015

IJCTC

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“…To investigate the structure and properties of alkali halide clusters, different experimental techniques e.g. high temperature mass spectrometry [12,13], microwave absorption spectroscopy [14,15] and molecular beam electric resonance [16] and theoretical methods [1,[17][18][19][20][21] were employed.…”

Section: Introductionmentioning

confidence: 99%

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

Abubakari¹,

Pogrebnaya²,

Pogrebnoi³

2015

AJAC

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The geometrical structure and the vibrational spectra of dimer Rb 2 Cl 2 , trimer Rb 3 Cl 3 , tetramer Rb 4 Cl 4 molecules and heptaatomic Rb 4 Cl 3 + , Rb 3 Cl 4 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 Rb 2 Cl 2 , distorted cube (T d) for tetramer Rb 4 Cl 4 and polyhedral (C 3v) for heptaatomic ions Rb 4 Cl 3 + and Rb 3 Cl 4-. For the trimer molecule Rb 3 Cl 3 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.

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Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry

Cited by 2 publications

References 9 publications

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

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

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

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