Die Auswirkung von Belichtung auf die Entflammbarkeit von Nomex-Geweben

Ohne Zusammenfassung     

The use of OPW's in the Lindgren approximation of conduction-core exchange and the lattice dynamical properties of rubidium

This paper reports a first principles nonlocal pseudopotential calculation for the lattice dynamical properties of rubidium metal. In these calculations, an orthogonalized plane wave (OPW) has been used for the first time to represent the conduction state in the Lindgren approximation of conduction-core exchange. A comparison is made of phonon spectra and elastic shear constants using both plane wave (PW) and OPW conduction states. It is found that the OPW results are in excellent agreement with experiment and consistently better than the PW results for both phonon spectra and elastic constant. Similar results are found for other simple alkali metals.     

A study of some 1-alkyl-2,3-dihydroimidazo[1,2-a]benzimidazoles

A series of 1-alkyl-7-nitro (and 7-amino)-2,3-dihydroimidazo[1,2-α]benzimidazoles has been prepared. Similarly, a series of 1-alkyl-2,3-dihydroimidazo[1,2-α]benzimidazoles has been prepared. The prototropic tautomerism of this system has been studied. The site of electrophilic attack (alkylation) has been examined. 1-Alkylation takes place under strongly basic conditions and 9-alkylation occurs under neutral conditions.     

TDDFT study of one- and two-photon absorption properties: donor-pi-acceptor chromophores

We report a comprehensive time-dependent density functional theory (TDDFT) study of one-photon and two-photon absorption (OPA and TPA, respectively) spectra for donor-pi-acceptor molecules. The calculated excitation energies were generally shown to be in good agreement with experiment, particularly when compared to results from measurements carried out in a nonpolar solvent, although the oscillator strengths were overestimated in some cases. Calculated TPA cross sections applying the two-state approximation were shown to be highly dependent on the form of the line-shape function used. Although a good agreement with experimental TPA spectra was generally observed, the wide range in the experimentally measured values and lack of systematic experimental data on solvent effects limited a detailed comparison as yet.