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Toplam kayıt 3, listelenen: 1-3
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 ...
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 ...