Ground-state properties and static dipole polarizabilities of the alkali dimers from K2n to Fr2n(n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies

AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.

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Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. 2. Comparison between Calculated and Experimental Vibrational Spectra of Uridine and Cytidine

The Journal of Physical Chemistry B ◽

10.1021/jp9921147 ◽

1999 ◽

Vol 103 (49) ◽

pp. 10934-10944 ◽

Cited By ~ 50

Author(s):

Nicolas Leulliot ◽

Mahmoud Ghomi ◽

Hervé Jobic ◽

Othman Bouloussa ◽

Vladimir Baumruk ◽

...

Keyword(s):

Nucleic Acid ◽

Vibrational Spectra ◽

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Ground State Properties

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Ground state properties and shape evolution in Pt isotopes within the covariant density functional theory

International Journal of Modern Physics E ◽

10.1142/s0218301319500782 ◽

2019 ◽

Vol 28 (10) ◽

pp. 1950078

Author(s):

Y. El Bassem ◽

M. Oulne

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

Meson Exchange ◽

Isotopic Chain ◽

Functional Theory ◽

Density Dependent ◽

Covariant Density Functional Theory ◽

Ground State Properties ◽

Covariant Density

In this work, the ground state properties of the platinum isotopic chain, [Formula: see text]Pt are studied within the covariant density functional theory. The calculations are carried out for a large number of even–even Pt isotopes by using the density-dependent point-coupling and the density-dependent meson-exchange effective interactions. All ground state properties such as the binding energy, separation energy, two-neutron shell gap, root mean square (rms)-radii for neutrons and protons and quadrupole deformation are discussed and compared with available experimental data, and with the predictions of some nuclear models such as the Relativistic Mean Field (RMF) model with NL3 functional and the Hartree–Fock–Bogoliubov (HFB) method with SLy4 Skyrme force. The shape phase transition for Pt isotopic chain is also studied. Its corresponding total energy curves as well as the potential energy surfaces confirm the transition from prolate to oblate shapes at [Formula: see text]Pt contrary to some studies predictions and in agreement with others. Overall, a good agreement is found between the calculated and experimental results wherever available.

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