In this work, adiabatic potential energy curves, spectroscopic constants, dipole moments, and vibrational levels for numerous electronic states of magnesium hydride molecular ion (MgH(+)) are computed. These properties are determined by the use of an ab initio method involving a nonempirical pseudopotential for the magnesium core (Mg), the core polarization potential (CPP), the l-dependent cutoff functions and the full valence configuration interaction (FCI). The molecular ion is thus treated as a two-electron system. Our calculations on the MgH(+) molecular ion extend previous theoretical works to numerous electronic excited states in the various symmetries. A good agreement with the available theoretical and experimental works is obtained for the spectroscopic constants, the adiabatic potential energy curves, and the dipole moments for the lowest states of MgH(+).

We report on the single photoionization of jet-cooled benzophenone using a tunable source of VUV synchrotron radiation coupled with a photoion/photoelectron coincidence acquisition device. The assignment and the interpretation of the spectra are based on a characterization by ab initio and density functional theory calculations of the geometry and of the electronic states of the cation. The absence of structures in the slow photoelectron spectrum is explained by a congestion of the spectrum due to the dense vibrational progressions of the very low frequency torsional mode in the cation either in pure form or in combination bands. Also a high density of electronic states has been found in the cation. Presently, we estimate the experimental adiabatic and vertical ionization energy of benzophenone at 8.80 ± 0.01 and 8.878 ± 0.005 eV, respectively. The ionization energy as well as the energies of the excited states are compared to the calculated ones.

In this paper, a synthesized zeolite (ZSM-5) is used as an adsorbent to analyze the adsorption phenomenon of carbon dioxide. This investigation, based on the statistical physics treatment, applied the multilayer model with saturation to understand the CO2 adsorption on four samples, namely M-ZSM-5 (M = Na+, Mg2+, Zn2+, La3+), at various temperatures T = 0 °C, 30 °C and 60 °C. The modeling results indicated that CO2 adsorption occurred via a non-parallel orientation on the ZSM-5 surface. The CO2 adsorption capacities varied from 26.14 to 28.65 cm3/g for Na-ZSM-5, from 25.82 to 27.97 cm3/g for Mg-ZSM-5, from 54.82 to 68.63 cm3/g for La-ZSM-5 and from 56.53 to 74.72 cm3/g for Zn-ZSM-5. Thus, Zn-ZSM-5 exhibits the highest adsorption amount. The analysis of the adsorption energies shows that the adsorption of CO2 on ZSM-5 zeolite is a physisorption phenomenon that could be controlled thanks to the energy parameters obtained via the numerical findings using the multilayer statistical model. Finally, the distribution of site energy was determined to confirm the physical character of the interactions between adsorbate/adsorbent and the heterogeneity of the zeolite surface.

The role of BEG 1,2-butanediol as a reducing agent in Co-based nanoparticle synthesis in the polyol process has not been well-detailed yet. So, we focused on the determination of the main active species derived from 1,2-butanediol (BEG) in Co-based nanoparticle synthesis and their reducing abilities through density functional theory (DFT) calculations. In the reaction medium, BEG is deprotonated by the hydroxyl ions introduced in the solution then oxidized by the metal ions. The progression of reduction and dissociation reactions of metal ions is relatively related to the reducing ability of polyols. Three species which are: dianion, monoanion and neutral molecule of BEG were considered in our investigation. The highest occupied orbital energy was estimated for the different configurations. Considering the experimental and theoretical studies, the monoanion state was suggested as the most active form. A comparative study was carried out between three polyols: BEG, PEG (1, 2-propanediol) and EG (Ethylen glycol), which are the most used solvents in Co-based nanoparticle synthesis. We showed that the highest occupied orbital energy of BEG monoanion state is relatively high compared to PEG and EG ones. Thus, BEG could reduce metal ions more easily by giving its electrons and its use can make the reaction kinetics faster.