Browsing Research Articles by Subject "Geometrical Structure"
Now showing items 1-3 of 3
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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 ... -
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 ... -
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 ...
