Nano crystalline Zn1-xSmxO, (0.00 ≤ x ≤ 0.10), were prepared by wet chemical coprecipitation method. The effect of samarium doping on the structural, morphological, optical, and magnetic properties of ZnO nanoparticles was examined by X-ray powder diffraction (XRD), Transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FTIR), Ultraviolet-visible spectroscopy (UV) and M-H magnetic hysteresis. XRD analysis showed the hexagonal wurtzite structure of ZnO. The absence of Sm2O3 as separate phase may be attributed to the complete dissolving of samarium in ZnO lattice. The lattice parameters (a and c) of Zn1-xSmxO were calculated and they fluctuated with the increase of Sm doping which indicated that the structure of ZnO was perturbed by the doping of Sm. The crystallite size was computed for all the samples using Debye-Scherrer’s method. The crystallite size decreased with the increase of Sm doping. TEM micrographs revealed that the size and the shape of the ZnO nanocomposites were changed by modifying the doping level of samarium. FTIR analysis spectrum confirmed the formation of ZnO phase and revealed a peak shift between pure and Sm-doped ZnO. The band gap energy and Urbach energy were calculated for Zn1-xSmxO, (0.00 ≤ x ≤ 0.10). The band energy gaps of pure and Sm doped ZnO samples are in the range 2.6–2.98 eV. M-H hysteresis inspection, at room temperature, showed that the pure ZnO exhibited a ferromagnetic behavior incorporated with diamagnetic and paramagnetic contributions. Ferromagnetic behavior was reduced for the doped samples with x=0.01 and x=0.04. The samples with x=0.02 and 0.06 ≤ x ≤ 0.10 tend to be superparamagnetic. The saturation magnetization (Ms), the coercivity (Hc), and the retentivity (Mr) were recorded for Zn1-xSmxO, (0.00 ≤ x ≤ 0.10).

A theoretical study was done of the electronic structure of the molecular ion NaCs + . The calculation is based on nonempirical pseudopotentials and parameterized -dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2 + , 2 , 2 , and of the molecular ion NaCs + . The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue E v , the rotational constant B v and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement.Résumé : Nous avons complété une étude théorique de la structure électronique de l'ion moléculaire NaCs + . Le calcul est basé sur des pseudopotentiels non empiriques et sur un potentiel de polarisation dépendant de . Nous avons utilisé une base gaussienne pour les deux atomes et nous avons tenu compte des effets de spin-orbite. Nous obtenons les courbes équipotentielles pour les 56 états de plus basse énergie dans les symétries 2 + , 2 , 2 et de l'ion moléculaire NaCs + . Nous avons calculé les constantes spectroscopiques pour 19 états électroniques par ajustement polynomial des énergies calculées en fonction de la séparation internucléaire r. Via une approche en fonctions canoniques, nous avons évalué la valeur propre E v , la constante rotationnelle B v et l'abcisse du point tournant jusqu'à 52 états vibrationnels pour 6 états liés. Nous avons calculé le moment dipolaire dans le domaine considéré de la distance internucléaire r. La comparaison des valeurs calculées avec les valeurs expérimentales publiées montre un bon accord.[Traduit par la Rédaction]

Zn1−xSmxO nanoparticles, with 0.00 ≤ x ≤ 0.10, were prepared using chemical co-precipitation method. The structure and morphology of the obtained samples were characterized using x-ray powder diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), respectively. However, the mechanical properties were investigated via digital Vickers microhardness tester. Vickers microhardness measurements were carried out at different applied loads, varying between 0.5 and 10 N at dwell time 60 s on pressed discs of average thickness 3 mm. Hv decreased as the Sm-content increased up to 0.02 and then it increased for higher concentrations. Whereas, it increased as the applied load increased, revealing that the samples exhibited a reverse indentation size effect (ISE). The microhardness measurements were interpreted using various models such as Meyer’s law, Hays and Kendall (HK) approach, elastic/plastic deformation (EPD), proportional specimen resistance (PSR) and the indentation-induced cracking (IIC). Mechanical parameters such as Young’s modulus (E), yield strength (Y), fracture toughness (K) and brittleness index (B) were calculated as a function of x. The most adequate model for the true microhardness of these samples is IIC. It was found that the addition of Sm content enhanced the mechanical properties of the prepared samples after x = 0.02. Dielectric measurements were used to compute different parameters such as real and imaginary parts of the complex permittivity, dielectric loss (tan δ) and ac conductivity (σ ac).

The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1 Λ (±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction MRCI (single and double excitation with Davidson correction). For the bound states of CdX diatomic molecules the bond distances R e , the vibrational harmonic frequencies ω e , the rotational constants B e , the electronic energies relative to the ground state T e , and the permanent and transition dipole moments have been computed. The dissociation energy limits of the atomic levels of CdX compounds are also calculated. The transition dipole moment between the ground state X 2 Σ + and (2) 2 Σ + is investigated. Consequently, the transition dipole moment values of the upper state at its equilibrium position | µ 21 |, the emission angular frequency ω 21 , the Einstein coefficients of spontaneous and induced emissions (A 21 and B ω 21 ), the spontaneous radiative lifetime τ spon , the emission cross section σ 0 , the line strength and the emission oscillator strength f 21 are calculated along with the ionicity of the X 2 Σ + and (2)

The potential energy curves have been investigated for the 40 lowest electronic states in the ^2s+1Λ^(±)representation below 25000 cm^-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency <i>ω_e</i> , the internuclear distance <i>r_e</i>, the rotational constant <i>B_e</i>, the electronic energy with respect to the ground state <i>T_e</i>, and the permanent dipole moment <i>μ</i> have been calculated. By using the canonical functions approach, the eigenvalues <i>E_v</i>, the rotational constant <i>B_v</i> and the abscissas of the turning points <i>r_min</i> and <i>r_max</i> have been calculated for the considered electronic states up to the vibration level <i>v</i> = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement