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Theoretical Study of Cluster Ions Existing in Vapours over Cesium Bromide and Iodide
(British Journal of Applied Science & Technology, 2015-05-13)
The properties of ions Cs2X+, Cs3X2+, CsX2−, and Cs2X3− (X = Br or I) have been studied using the density functional theory and Möller–Plesset perturbation theory of the 2nd and 4th order. For all species the equilibrium ...
Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
(Science Publishing Group, 2015-09-03)
Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present
study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ...
Vibrational and Electronic Spectra of Natural Dyes Constituents for Solar Cell Application: DFT and TDDFT Study
(Science Publishing Group, 2015-09-09)
Selected constituents of natural dyes, phenol, 1,2-benzoquinone, 1,4-benzoquinone, 1,4-naphthoquinone, and
9,10-anthraquinone have been studied theoretically using the density functional theory and time-dependent density ...
Natural dyes for solar cell application: uv-visible spectra and outdoor photovoltaic performance
(Research Journal in Engineering and Applied Sciences, 2014-09)
Successful conversion of visible light into electrical output was achieved by using four locally available natural dyes as
wide band gap semiconductor sensitizers in Dye-sensitized solar cells. Natural dyes extracted from ...
Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride
(Taylor & Francis online, 2013-03-13)
Geometrical structure, vibration spectra, and enthalpies of dissociation have been investigated for the ions BaCl3−, Ba2Cl3+, Ba3Cl5+, and Ba4Cl7+ which were detected earlier in the saturated vapour over BaCl2. Quantum ...
Supersalts Na2AlX5 (X = F, Cl): Quantum Chemical Study of the Structure, Vibration Spectra and Thermodynamic Properties
(Current Journal of Applied Science and Technology, 2017-06-27)
Theoretical investigation, prediction and design of novel supersalts Na2AlX5 (X = F, Cl) have been performed. The formation of the supersalts was considered through association reactions between different building blocks: ...
Removal of Hydrogen Sulfide from Biogas Using a Red Rock
(Hindawi, 2020-01-27)
The potential of red rock (RR) materials for the removal of H2S from biogas was studied. The rock samples were collected, sieved, and organized in various particle size ranges such as 0.32-250 μm, 250-500 μm, 500-750 μm, ...
Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study
(Elsevier B.V., 2020-02-01)
The theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation ...
Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
(Science Publishing Group, 2015-10-19)
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 ...
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
(Elsevier B.V., 2015-02-16)
The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ...