Mahdy Mansour | Beirut Arab University (original) (raw)

Phone: 009613284330
Address: Beirut- Lebanon

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Papers by Mahdy Mansour

The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), o... more The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.

Magnetic materials such as yttrium iron garnet (YIG or Y3Fe5O12) present a great importance for t... more Magnetic materials such as yttrium iron garnet (YIG or Y3Fe5O12) present a great
importance for their magneto-optic properties. They are potential materials used for
applications in the domain of optical telecommunications for example. In this work, we have
investigated YIG thin films deposited on substrates of quartz and GGG (gadolinium gallium
garnet or Gd3Ga5O12). Using Rutherford backscattering spectrometry (RBS) we characterized
the performed layers (thickness and stoichiometry) in order to correlate the films preparation
conditions with the quality of the final material. We determined the optimal energy of the alpha
particles beam used for RBS measurements and we fitted the experimental spectra using the
SIMNRA simulated code. Our RBS results showed that the films have a stoichiometry close to
that of the starting material. In addition, we found that the film thickness is proportional to
deposition time but inversely proportional to the substrate temperature. Moreover, using x-ray
diffraction (XRD) we determined the annealing effect on the structure of the profile of our thin
films.

The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Inter... more The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI+Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency e, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.

The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), o... more The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.

Magnetic materials such as yttrium iron garnet (YIG or Y3Fe5O12) present a great importance for t... more Magnetic materials such as yttrium iron garnet (YIG or Y3Fe5O12) present a great
importance for their magneto-optic properties. They are potential materials used for
applications in the domain of optical telecommunications for example. In this work, we have
investigated YIG thin films deposited on substrates of quartz and GGG (gadolinium gallium
garnet or Gd3Ga5O12). Using Rutherford backscattering spectrometry (RBS) we characterized
the performed layers (thickness and stoichiometry) in order to correlate the films preparation
conditions with the quality of the final material. We determined the optimal energy of the alpha
particles beam used for RBS measurements and we fitted the experimental spectra using the
SIMNRA simulated code. Our RBS results showed that the films have a stoichiometry close to
that of the starting material. In addition, we found that the film thickness is proportional to
deposition time but inversely proportional to the substrate temperature. Moreover, using x-ray
diffraction (XRD) we determined the annealing effect on the structure of the profile of our thin
films.

The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Inter... more The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI+Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency e, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.

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