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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 ...
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 ...
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: ...
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 ...
Theoretical Study of Structure, Vibration Spectra and Thermodynamic Properties of Cluster Ions in Vapors over Potassium, Rubidium and Cesium Chlorides
(Springer Nature Switzerland AG., 2011-10-04)
The geometrical structure, the frequencies of normal vibrations, and the thermodynamic characteristics of tri- and pentaatomic cluster ions M2Cl+, MCl 2 − , M3Cl 2 + , and M2Cl 3 − (M = K, Rb, or Cs) existing in saturated ...
Oldoinyo Lengai Volcanic Ash for Removal of Hydrogen Sulfide and Ammonia from Biogas
(Scientific Research an Academic Publisher, 2018-04-13)
Oldoinyo Lengai mountain located in Northern Tanzania is the only active natrocarbonatite volcano with unusually alkali-rich natrocarbonatites which are not found elsewhere in the world. Volcanic ash formed earlier during ...
Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry
(IEEE, 2015-03-05)
The properties of Rb 2 I + , RbI 2 - , Rb 3 I 2 + and Rb 2 I 3 - ions were studied using two quantum chemical methods, DFT and Møller-Plesset perturbation theory of the 2 nd order. The effective core potential with Def2-QZVP ...
Structural and thermodynamic characteristics of ionic associates in vapors over sodium bromide and iodide
(Nature Switzerland AG., 2010-05-16)
Nonempirical methods are used to calculate the geometric parameters, the frequencies of normal vibrations, and thermochemical characteristics of ions existing in saturated vapors over sodium bromide and iodide: Na2X+, NaX ...