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Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
(American Institute Of Physics, 2012-05)
A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation ...
Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America
(John Wiley and Sons Inc., 2019)
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
(American Institute Of Physics, 2013-04)
In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are ...
Theoretical study of the relativistic molecular rotational g-tensor
(American Institute Of Physics, 2014-11)
An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic ...
Inflationary back-reaction effects from Relativistic Quantum Geometry
(Elsevier, 2016-03)
We study the dynamics of scalar metric fluctuations in a non-perturbative variational formalism recently introduced, by which the dynamics of a geometrical scalar field θ, describes the quantum geometrical effects on a ...
RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
(Sociedad Chilena de Química, 2013-12)
In this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions. We described the ...
Relativistic effects on the hexafluorides of group 10 metals
(ELSEVIER, 2008-05-20)
We present relativistic and non-relativistic ab initio treatments of the hexafluorides of group 10 metals. Non-relativistic equilibrium geometries belong to the D-4h point group while relativistic calculations afford O-h ...
Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
(Springer Heidelberg, 2016-08)
We studied the influence of relativistic and electron correlation effects on NMR J-couplings in the following set of heavy-atom containing molecules: XY4 and H3XXH3 (X = Sn, Pb; Y = H, F, Cl, Br, I). We applied two formalisms, ...