Calculation of spectroscopic parameters of diatomic van der walls molecules: Inert gas atom-halogen atom

Based on the effective pseudopotential method with the use of a new form of the polarization interaction potential that is obtained from calculating the major polarization diagrams of perturbation theory in the Thomas-Fermi approximation a calculation of interatomic potentials in the “halogen atom in the ground state F—inert gas atom Br” system is performed. The results of calculating on its basis the quasimolecular terms of the sought van der Waals system that ascertain the available data are given. Comparison with the available experimental and theoretical data is made. Odessa Hydrometeorological Institute, 15, L'vovskaya St., Odessa, 270016. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 2, pp. 256–259, March–April, 1997.     

Electronic Structure and PMR Characteristics of Substituted Nitroanilines

We have investigated the influence of volumetric (heterocyclic) substituents on the PMR characteristics of substituted nitroanilines depending on their position relative to the nitro group. Using quantum chemical simulation (the PM3 method), data on the position of the proton signals in the PMR spectra of 3-nitro-6-piperidinoaniline and 3-nitro-4-piperidinoaniline are interpreted. It is established that for structures in which the nitro group is removed from the benzene ring plane it does not appear possible to calculate the PMR spectrum using the Beeby–Sternhell increments.     

AAS-ETA, ICP-AES and ICP-MS analysis of high purity indium using matrix separation by analytical autoclaves of a special design

The potential of AAS-ETA, ICP-AES and ICP-MS methods in direct mode or with matrix separation are investigated for the analysis of high purity indium. Optimal conditions for the indium separation as difficult soluble oxychloride are established. Analytical autoclaves which allow to perform both digestion and separation procedures simultaneously are used for this purpose. Using the preconcentration method suggested the detection limit of a number of elements was reduced by a factor of 5–100 comparing to the direct determinations.     

Profile of the ν1 Raman Band of Pure CD4 and Its Mixtures with Ar and Kr in the Gas Phase

The ν₁ band profile of isotropic Raman spectrum of pure CD₄ and its mixtures with Ar and Kr is recorded in the temperature range 140–360 K at pressure of pure CD₄ ranging from 4 to 20 atm and at total pressure of gas mixtures in the interval 4–160 atm. The dependences of the band shape on temperature and density are analyzed. The coefficients of the CD₄ band broadening by Ar and Kr are determined, and the decisive role of vibrational contributions, in particular of the intramolecular energy transfer, is pointed out.     

Synthesis and investigation of calcium-containing phosphatosilicates with NaZr2(PO4)3 structure

Calcium-containing phosphatosilicates of the type Ca_0.5(1+x)Zr₂(PO₄)_3?x (SiO₄) _x were obtained by sol-gel method using the salting out process. Phase formation was studied, and optimal temperature and time regimes of synthesis providing the formation of one-phase reaction products were established. It is found that phases of NZP-structure are formed. Boundaries of phase stability of phosphatosilicates at the heterovalent isomorphic substitutions P⁵⁺→Si⁴⁺: 0 ≤ x ≤ 0.5 are established. On the basis of powder X-ray analysis data the crystalline structure of Ca_0.75Zr₂(PO₄)_2.5(SiO₄)_0.5 was refined by the full-profile analysis (Rietveld method). Hydrolytic stability of phosphatosilicates was studied.