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Toplam kayıt 10, listelenen: 1-10
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 Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential
(Amer Chemical Soc, 2014)
The Raman spectra of cryolitic melts have been calculated from molecular dynamics computer simulations using a polarizable ionic potential obtained by force-fitting to ab initio electronic structure calculations. Simulations ...
Condensation of two-dimensional harmonically confined bosons with Bessel-type interactions
(Amer Physical Soc, 2011)
We study the ground-state configurations of few interacting bosons confined in two dimensions by anisotropic harmonic potentials. By means of variational calculations, including correlation effects, we show that the ...
Localization-delocalization transition in the random dimer model
(Amer Physical Soc, 2010)
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the ...
Dynamical instability of a boson-fermion mixture at low dimensions
(Elsevier Science Bv, 2009)
We examine theoretically the dynamical response of a homogeneous mixture of condensed bosons and spin-polarized fermions confined inside a quasi-two-dimensional or a quasi-one-dimensional geometry, considering quasi-thre ...
Condensate oscillations oscillations in a Penrose tiling lattice
(Elsevier Science Bv, 2017)
We study the dynamics of a Bose-Einstein condensate subject to a particular Penrose tiling lattice. In such a lattice, the potential energy at each site depends on the neighbour sites, accordingly to.the model introduced ...
Anderson localization in optical lattices with speckle disorder
(Amer Physical Soc, 2011)
We study the localization properties of noninteracting waves propagating in a speckle-like potential superposed on a one-dimensional lattice. Using a combined decimation-renormalization procedure, we estimate the localization ...