Research Articles [MEWES]: Recent submissions
Now showing items 381-400 of 474
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Theoretical study of the structure and stability of the Na2Cl+, NaCl 2−, Na3Cl 2+, and Na2Cl 3− ions
(Springer Nature Switzerland AG., 2007-11)The geometrical parameters, normal vibration frequencies, and thermochemical characteristics of the Na2Cl+, NaCl 2−, Na3Cl 2+, and Na2Cl 3− ions in saturated vapors over sodium chloride were calculated by the ab initio ... -
Calculation of the Thermodynamic Characteristics of Ions in Vapor over Sodium Fluoride
(Springer Nature Switzerland AG., 2008-01)The geometric parameters, normal vibration frequencies, and thermochemical characteristics of the ions present in vapor over sodium fluoride, Na2F+, Na3F 2+, NaF 2−, and Na2F 3−, were calculated ab initio by the Hartree-Fock ... -
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 ... -
Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+, and Cs2Cl3− ions: Effect of Basis set and Computation Method
(Rwanda Journal, 2012-07)Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+ and Cs2Cl3− ions has been performed using the density functional theory (DFT/B3LYP) and the second order Møller-Plesset perturbation theory (MP2). Two triple-zeta ... -
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 ... -
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 ... -
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 ... -
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 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 ... -
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
(Science Publishing Group, 2014-08-10)The interaction between glucosamine molecules has been studied theoretically. The geometrical structures of monomer (A), dimer (AA) and trimer (AAA) molecules of glucosamine were optimized and vibrational spectra were ... -
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 ... -
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 ... -
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
(Elsevier B.V., 2017-10-01)The cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the ... -
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 ... -
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 ... -
Manihot glaziovii-Bonded and Bioethanol-Infused Charcoal Dust Briquettes: A New Route of Addressing Sustainability, Ignition, and Food Security Issues in Briquette Production
(Springer Nature Switzerland AG, 2019-11-22)Most of the citizens in developing countries use charcoal for domestic cooking and small-scale enterprises because of its high calorific value, less smoke, and easy to transport. However, a lot of charcoal dust is generated ...