Reducedab initio theoretical internuclear potentials of diatomic molecules

Ab initio theoretical ground state potentials of diatomic molecules calculated with the use of the variational CI-MO (configuration interaction method based on molecular orbitals) are analyzed with the use of the RPC (reduced potential curve) method. It is shown on a series of examples that the following statement is true even for inaccurateab initio calculations: in reduced form, the theoretical potential coincides to a high degree of accuracy with the reduced RKR (Rydberg-Klein-Rees) potential calculated from the spectroscopic data. Thus, with the use of the RPC method, even inaccurateab initio calculations (in particular for heavier molecules) may be used for the construction of rather accurate internuclear potentials and hence obtain a practical significance. The statement also holds for excited states if strong perturbations are not present.     

Critical aspects of analysis of Micrococcus luteus, Neisseria cinerea, and Pseudomonas fluorescens by means of capillary electrophoresis

Within the frame of our study we investigated Microccocus luteus, Neisseria cinerea, and Pseudomonas fluorescens by means of capillary zone electrophoresis (CZE). They form chains and clusters on a different scale, which can be reflected in the electropherograms. A low buffer concentration of Tris-borate and Na2EDTA containing a polymeric matrix of 0.0125% poly(ethylene) oxide (PEO) was used. Key factors were the standardization and optimization of CE conditions, buffer solution, and pretreatment of bacterial samples, which are not transferable to different bacterial strains, in general. The different compositions of the cell wall of on the one hand Gram-positive (M. luteus) and Gram-negative (N. cinerea) cocci and on the other hand Gram-negative, rod-shaped bacteria (P. fluorescens), are probably responsible for the different pretreatment conditions.