Vibrational spectrum of magnesium hydride

Vibrational spectrum of magnesium hydride

The vibrational spectrum of hydrogen atoms in magnesium hydride has been studied by means of inelasticneutron and Raman-scattering experiments between 12 and 295 K. After careful evaluation of multiple scattering and multiphonon contributions, we provide a vibrational frequency spectrum up to 180 meV and the mean-square displacement of hydrogen atoms. The inelastic light scattering spectra of M...

Magnesium hydride-promoted dearomatisation of pyridine.

Reaction of pyridine with well defined magnesium hydride species results in heterocycle dearomatisation by a hydride transfer which occurs with the formation of magnesium compounds containing 1,2- and 1,4-dihydropyridide anions as the respective kinetic and thermodynamic products.

Charge Density Analysis in Magnesium Hydride

Magnesium is considered one of the most promising materials for reversible hydrogen storage, because it has high storage capacity. However, the high thermodynamic stability of magnesium hydride is unfavorable for dehydrogenation processes. Understanding the bonding nature of Mg and H is essential for improving its dehydrogenation performance. Therefore, the charge density distribution in MgH2 w...

Electronic structure of the Magnesium hydride molecular ion

In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH ion. We first determine potential energy curves for several states using different basis sets and discuss their predicted accuracy by comparing our values of the w...

Real Space Observations of Magnesium Hydride Formation and Decomposition