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Toplam kayıt 33, 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 ...
A simple method to determine high-accuracy refractive indices of liquid crystals and the temperature behavior of the related optical parameters via high-resolution birefringence data
(Elsevier, 2014)
We report new high-resolution experimental data for the optical birefringence over the temperature range spanning the nematic (N) and smectic A (Sm A) phases of various liquid crystals (LCs) by means of a rotating-analyzer ...
High-resolution birefringence investigation of octylcyanobiphenyl (8CB): An upper bound on the discontinuity at the smectic-A to nematic phase transition
(Amer Physical Soc, 2013)
We report optical birefringence data by two different methods with high temperature resolution for octylcyanobiphenyl (8CB) near the smectic-A to nematic (Sm-A-N) phase transition temperature T-AN. Within the resolution ...
Calculation of the inverse relaxation time and the activation energy as a function of temperature for the Raman modes close to the phase transitions in solid nitrogen
(Elsevier, 2021)
The inverse relaxation time is calculated as a function of temperature for the transitions of alpha - beta (P = 0) and epsilon-delta(loc)-delta (at constant pressures) in the solid N-2. For this calculation, the observed ...
Liquid-(Solid plus Liquid) Transitions in a Two-Component System of (CH3)CCl3 + CCl4
(Springer/Plenum Publishers, 2020)
Liquid-(solid + liquid) transitions are studied in (CH3)CCl3 + CCl4 by using the Landau phenomelogical model. The Gibbs energy is expanded in terms of the orientational disorder (OD) parameters for the transitions of the ...
Calculation of the Phase Diagrams For the Fluid-Solid and Solid-Solid (Delta-Delta(Loc)-Epsilon) Transitions in Molecular Nitrogen By Using Mean Field Model
(Editura Acad Romane, 2019)
The temperature-pressure (T-P) phase diagrams are calculated using the mean field models for the solid-fluid (first order) and, the solid-solid transitions of the delta-delta(loc) (second order) and delta(loc)-epsilon ...
Calculation of the Raman and IR frequencies from the volume data at high pressures in N-2
(Elsevier Gmbh, Urban & Fischer Verlag, 2018)
Raman and IR frequencies of N-2 in the molecular state are calculated as a function of pressure up to 160 GPa by using the volume data from the literature through the mode Gruneisen parameter. By determining the Gruneisen ...
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 ...