A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

HgWO4 at ambient pressure is characterized using a combination of ab initio calculations, X-ray diffraction and Raman scattering measurements. The effect of low pressure and temperature on the structural stability is analyzed. Extending our ab initio study to the range of higher pressures, a sequence of stable phases up to 30 GPa is proposed.

Articles you may be interested in First-principle calculation and assignment for vibrational spectra of Ba(Mg1/3Nb2/3)O3 microwave dielectric ceramic J. Melting of-Al2O3 and vitrification of the undercooled alumina liquid: Ab initio vibrational calculations and their thermodynamic implications Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel

The vapour produced upon mild heating of hexa-tert-butyldisilane (superdisilane) has been studied by gas electron diffraction and ab initio molecular orbital calculations; the disilane is not observed in the vapour, and the observed radical structure is not the lowest energy structure predicted ab initio.

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

Conventional density functional theory DFT fails for materials with strongly correlated electrons, such as late transition metal oxides. Large errors in the intra-atomic Coulomb and exchange interactions are the source of this failure. The DFT+U method has provided a means, through empirical parameters, to correct these errors. Here, we present a systematic ab initio approach in evaluating the ...