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Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
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 ...
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2014)
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2008-01-28)
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component ...
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2008-01-28)
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component ...
Relativistic corrections to the electric field gradient given by linear response elimination of the small component formalism
(John Wiley & Sons Inc, 2019-03)
This article is concerned with the analysis of relativistic corrections to the electric field gradients (EFGs) via the linear response elimination of the small component scheme (LRESC). Originally developed for magnetic ...
Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine
(American Institute of Physics (AIP), 2014)