Conjuntos de bases segmentados para todos elétrons de qualidades dupla (Fr-Ac) e tripla (Fr-Lr) zeta de valência.
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Data
2019-11-28
Autores
Oliveira, Amanda Ziviani de
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Universidade Federal do Espírito Santo
Resumo
Segmented all–electron Gaussian basis sets of valence double (Fr–Ac) and triple (Fr–Lr) zeta qualities plus polarization functions (DZP and TZP) were generated using the non-relativistic and Douglas–Kroll–Hess (DKH) Hamiltonians. In order to accurately describe the properties that depend on a good description of the electrons far away from the nuclei, the corresponding augmented sets (ADZP, ADZP–DKH, ATZP and ATZP–DKH) are also reported. For Fr, Ra and Ac, at the DKH2–B3LYP level, first atomic ionization energies, as well as bond lengths, dissociation energies, and polarizabilities of a sample of diatomic molecules containing these elements are calculated. From Th to Lr, for the actinide monoxides, bond distances, equilibrium dissociation energies, natural charges and populations of the valence orbitals of the actinides, and bond indices are computed with the B3LYP/TZP–DKH procedure. For Am and No, the B3LYP/ATZP–DKH static mean dipole polarizabilities are also computed. To assess the performance of these all–electron basis sets, comparison with theoretical and experimental data reported previously in the literature is done. It is verified that despite the small sizes of the basis sets, they are reliable and must be also helpful on calculations of properties involving simultaneously core and valence electrons
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Bases gaussianas , Douglas-Kroll-Hess , Fr–Lr elements , DKH2–B3LYP calculations , Non-relativistic and relativistic basis sets. segmented contraction , Elementos Fr–Lr , Cálculos DKH2–B3LYP , Contração segmentada , Conjuntos de bases não relativístico e relativístico