Eine neue Methode der organischen Elementaranalyse stickstoffhaltiger K?rper

Ohne Zusammenfassung     

Diophantische approximationen in imaginär quadratischen Zahlkörpern

Monatshefte für Mathematik -     

Solid-state density functional theory investigation of the terahertz spectra of the structural isomers 1,2-dicyanobenzene and 1,3-dicyanobenzene

The high-resolution waveguide terahertz (THz) time-domain spectra (20-100 cm(-1)) of the two structural isomers 1,2-dicyanobenzene (1,2-DCB) and 1,3-dicyanobenzene (1,3-DCB) have been modeled and assigned using solid-state density functional theory. The THz spectra of these similar molecules are distinctly different in the low-frequency region with the differences being driven by modifications of the crystal packing arrangement between the isomers. Simulations utilizing the hybrid density functionals B3LYP and PBE0 were performed to determine the origins of the observed vibrational features. External lattice vibrations (hindered translations and rotations) are found to dominate these spectra, reinforcing the need for proper solid-state models in the analysis of the THz spectra of organic molecular solids. These calculations were able to account for all of the observed spectral features exhibited by both isomers, even in the case of 1,2-DCB, where the spectrum was found to be the result of two coexisting crystalline polymorphs.     

BRDF reference standards for the infrared

A comparison between various recommended reference standards of diffuse reflectance in the IR is presented. It is shown that at a wavelength of 10.6 μm sulfur is the most Lambertian of the tested samples, although its powdery consistence makes it less suitable for use as a standard. Flame sprayed aluminum, with or without gold coating, also approaches a Lambertian surface and is suitable for use as a standard for BRDF measurements at 10.6 μm. Results for the BRDF of sulfur, gold-coated sandpaper, a commercial diffuse gold surface (by Labsphere) and flame sprayed aluminum are presented.