Ara
Toplam kayıt 6, listelenen: 1-6
Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations
(Springer, 2012)
We report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy ...
Chemical Reactivity Perspective into the Group 2B Metals Halides
(Amer Chemical Soc, 2016)
Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable ...
Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations
(Taylor & Francis Ltd, 2015)
We report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, ...
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
(Elsevier, 2014)
We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a ...
Structure and bonding in cryolitic melts a combined study by density functional theory and ionic model calculations
(Elsevier, 2022)
Present study aims to analyze the nature of the bonding of ion pairs and formation of Al(III) fluorocomplexes by discussing the detailed ion pair interactions for various microclusters on AlF3/NaF solutions (cryolitic ...
Dissolution of alumina in cryolite melts: a conceptual DFT study
(Tübitak, 2022)
Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on conceptual DFT such as global hardness, η, global softness, S, fukui functions, f, and local softness, s. ...