Showing papers by "Hewa Y. Abdullah published in 2017"
TL;DR: In this article, a description of the even-even Ba isotopes for A = 140 to 148 in the framework of Bohr-Mottelson model, interacting boson model and interacting vector Boson model is carried out.
Abstract: A description of the even-even Ba isotopes for A = 140 to 148 in framework of Bohr-Mottelson model, interacting boson model and interacting vector boson model are carried out. The E-GOS curve (E
$\gamma$
/I and the ratio between the energies of the (I + 2) and (I) states (r(I + 2)/I) as a function of the spin (I have been drawn to determine the property of the ground-state band. The positive ground-state band of 140-148Ba has been calculated using Bohr-Mottelson model, interacting boson model and interacting vector boson model, while the negative-parity band of 140-148Ba has been calculated using Bohr-Mottelson model and interacting vector boson model only. The reduced transition probabilities B(E2) of these nuclei were calculated. The parameters of the best fit to the measured data are determined. The potential energy surfaces (PESs) to the IBM Hamiltonian have been obtained using the intrinsic coherent state.
18 citations
TL;DR: In this article, three quantum mechanics methods were used to calculate the optimised structure and total electronic energy of the LiF molecule, namely, the HF, DFT and CCSD(T) methods.
Abstract: In the study of the special properties of molecules, diatomic molecules are vital Three quantum mechanics methods were used to calculate the optimised structure and total electronic energy of the LiF molecule – namely, the HF, DFT and CCSD(T) methods The optimised structure properties, such as diploe moment, spectroscopic constants and vibrational frequency, were calculated, as well as the potential energy curves This study found that the negative LiF molecule is more stable than the neutral LiF molecule, and that the positive LiF molecule is unstable These results were supported by the values of vibrational frequency and spectroscopic constants of LiF
7 citations
21 Sep 2017
TL;DR: In this paper, a single-walled carbon nanotubes (Al-CNT) was investigated using Density Function Theory (DFT) at the B3LYP/6-31G(d) level.
Abstract: Adsorption of a single molecule of saturated linear hydrocarbons, CnH2n+2 where n=1, 2, 3 and 4 in the gas phase on the surface of a tube of Al-doped (5,0) single-walled carbon nanotubes (Al-CNT) was investigated using Density Function Theory (DFT) at the B3LYP/6-31G(d) level. The results showed that adsorption of Al-CNT is independent of special orientation and all guest molecules prefer to be adsorbed into the surface of Al-CNT rather than into the CNT tube. Upon adsorption of the guest molecules, the charge energy gap of Al-CNT was considerably reduced, resulting in improved electrical conductivity. Chemical reactivity was investigated in terms of chemical hardness, softness and absolute electronegativity.