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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 ...
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 the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
(Open Access Library Journal, 2015-10-30)
The interaction of dimers of glucosamine and acetylglucosamine molecules with sodium ion has
been studied using the DFT/B3LYP approach. The optimization of geometrical parameters and vibrational spectra calculations were ...
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 ...
Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
(Taylor & Francis Online, 2015-02-11)
The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density ...
Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties
(Science Publishing Group, 2015-12-18)
Gaseous lithium complex hydrides Li2MH5 (M = B, Al) have been studied using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set. High content of hydrogen by these materials accord them with good candidacy as a class of ...
Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride
(Science Publishing Group, 2015-12-22)
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 ...