We report X-ray powder diffraction studies on oligophenyls for pressures up to 2 kbar. Geometries of biphenyl were optimized using 3D band structure calculations based on the obtained unit cell dimensions. The optical absorption under...
moreWe report X-ray powder diffraction studies on oligophenyls for pressures up to 2 kbar. Geometries of biphenyl were optimized using 3D band structure calculations based on the obtained unit cell dimensions. The optical absorption under increasing pressure has been computed for the relaxed structures. It displays a red shift in agreement with experimental findings. We probed polycrystalline oligophenyl powders under
... the framework of density functional theory including van der Waals interactions. In comparison, we evaluate the local density approximation as well as gradient corrections, but also a widely used semiempirical procedure accounting for...
more... the framework of density functional theory including van der Waals interactions. In comparison, we evaluate the local density approximation as well as gradient corrections, but also a widely used semiempirical procedure accounting for the long-range dispersive forces, in terms ...
We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential...
moreWe obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li(2)O and Li(2)S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.
Three stable dhers of methyl nitrate have been obtained and their geometries have been fully optimized at the AF/631G' level. Bioding energies have been calculated with correctioll for the basis set superposition error (BSSE) and...
moreThree stable dhers of methyl nitrate have been obtained and their geometries have been fully optimized at the AF/631G' level. Bioding energies have been calculated with correctioll for the basis set superposition error (BSSE) and zero point energy (ZPE). The cyclic overlaptype ...