Calculation of the asymmetry parameters of the angular distribution and of the spin polarization of Auger electrons for open-shell atoms

By means of the multichannel Hartree-Fock-Dirac method, the parameters β and α₂ of the angular distribution of Auger electrons and the parameter β₂ of their spin polarization are calculated for sodium, krypton, xenon, barium, mercury, and excited argon. Relevant Coulomb matrix elements are determined by using orthogonal multielectron initial-and final-state wave functions for intermediate-type coupling in a relativistic approximation. Exchange interaction is taken into account in all calculations. A comparison of the results of calculations performed in the frozen-core approximation and those obtained with orthogonal initial-and final-state wave functions reveals that the relaxation of core orbital processes has only a slight effect on the anisotropy parameters of the angular distribution. The resulting values of the parameters β, α₂, and β₂ are compared with the results of different calculations.     

Electronic interactions in aromatic an heteroaromatic two-ring systems

The chemical shifts of the methyl protons ( ) in the PMR spectra and the integral intensities (A^1/2) of the band of the symmetrical CH stretching vibration of the methyl group in the IR spectra were measured for an extensive series of methyl derivatives of aromatic and heteroaromatic compounds including 3-, 4-, 5-, and 6-substituted 1- and 2-methylnaphthalenes, 4-, 5-, 6-, and 7-substituted 2-methylquinolines, and 5- and 6-substituted 2-methylbenzothiazoles, as well as a number of two- and three-ring systems that do not contain substituents. The changes in the chemical shifts are interpreted with allowance for two principal contributions: the contribution from the ring currents and the contribution from the changes in the electron densities (q) on the H and C atoms of the methyl group. The fact of the existence of a linear relationship between the corrected (for the ring current) values and the calculated (by the CNDO/2 method) electron charges q_C and q_H (the latter plays the dominant role) indicates that the electronic effects of the substituent make the principal contribution to the changes in the shielding constants of the protons of the methyl group in most of the investigated compounds. Similarly, the charges on the H and C atoms of the methyl group convey the trend of the integral intensities of the IR bands, thereby confirming the primarily electronic nature of the effects of structural factors on the A^1/2 values.See [2] for communication 2.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 390–396, March, 1979.     

Intensities of IR bands of CH stretching vibrations and atomic charges in saturated three-membered rings

The intensities of the absorption bands of the CH stretching vibrations in the IR spectra of solutions of cyclopropane, aziridine, oxirane, and thiirane in CCl₄ were measured. Quantum-mechanical calculations of these intensities were performed.Translated from Khimiya Geterotsikhlicheskikh Soedinenii, No. 12, pp. 1612–1619, December, 1989.     

Acid deuterium exchange in benzazoles

The kinetics of acid deuterium exchange in benzazoles carrying electron-donor substituents in the 5-, 6-, or 7-positions have been studied. Mass spectrometric studies have shown that exchange in 5-methoxy-1, 2-dimethylbenzimidazole takes place exclusively at one position in the benzene ring, in 5-chloro-, 7-chloro-,5-methoxy-2-methylbenzothiazole and 6-methoxy-2-methylbenzoxazole simultaneously in two positions, and in 6-methoxy-2-methylbenzothiazole the hydrogen at all three possible positions is exchangeable. Using quantum chemical reactivity indices (CNDO/2) in dynamic and state approximations, the orientational features of the reaction have been ascertained. The lack of agreement between the reactivities of the most reactive sites to exchange in heteroaromatic bicycles of similar structure and electrophilic localization energies is explained by differences in the energy profile of the reaction.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 679–687, May, 1986.     

Laser-quality oxide Y<Subscript>3</Subscript>Al<Subscript>5</Subscript>O<Subscript>12</Subscript> ceramics. Comparative studies of its basic characteristics and laser ceramics of a known manufacturer

The effect of sintering aids of SiO₂, ZrO₂, B₂O₃, and MgO oxides on the optimum sintering temperature, ceramics grain growth, total volume of residual pores, and optical quality of obtained ceramics is studied. The best combinations of sintering aids are found; as a result, YAG:Nd (1 at%) samples of ceramics of high optical quality are obtained. An original method for characterizing laser properties of ceramics is developed. Comparative measurements of main laser characteristics of the obtained ceramics and ceramics of the Konoshima Chemical Corp. Ltd wellknown in the world practice, are performed.     

Isotopic hydrogen exchange in 1- and 2-aryl-5-methyltetrazoles

The rate constants for basic deuterium exchange of the methyl group (k_D) in 2-phenyl-5-methyl-tetrazole (I) and 1-aryl-5-methyltetrazole (II) and its derivatives with a polar substituent (R) in the phenyl ring were measured. The increased CH acidity of II as compared with I [k_D(II)/k_D(I)20] is in agreement with the calculated and experimental values regarding the character of the electron-density distribution in the molecules. The effect of R on the rate of deuterium exchange of the methyl group correlates with the ° constants (=3.0, r = 0.997). The results of measurement of the kinetic isotope effect during deuterium (tritium) exchange in II (k_D/k_T1.8) are discussed in connection with the peculiarities of the stepwise reaction mechanism.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No.1, pp. 127–130, January, 1978.     

High precision wavelength measurements of QED-sensitive forbidden transitions in highly charged argon ions

We present the results of an experimental study of magnetic dipole (M1) transitions in highly charged argon ions (Ar X, Ar XI, Ar XIV, Ar XV) in the visible spectral range using an electron beam ion trap. Their wavelengths were determined with, for highly charged ions, unprecedented accuracy up to the sub-ppm level and compared with theoretical calculations. The QED contributions, calculated in this Letter, are found to be 4 orders of magnitude larger than the experimental error and are absolutely indispensable to bring theory and experiment to a good agreement. This method shows great potential for the study of QED effects in relativistic few-electron systems.     

Hyperfine anomaly in the spectrum of the osmium atom. effect of the spatial distribution of nuclear charge

Contributions of the superposition of configurations ns ²5d ⁸+ns5d ⁸ n′s (n=1–5, n′=6–10) and ns ²5d ⁶+ns5d ⁶ n′s (n=1–6, n′=7–10) to parameters a _5d ⁰¹ , a _5d ¹² , and a _5d ¹⁰ of the hyperfine structure in the spectrum of the osmium atom OsI are calculated. It is shown that the nonzero contribution is made only to a _5d ¹⁰ . The effect of the spatial distribution of nuclear charge on the parameters of the hyperfine structure in the spectra of ¹⁸⁷Os and ¹⁸⁹Os isotopes and on the hyperfine anomaly for the 5d ⁷6s levels in the spectrum of these isotopes is estimated.     

QED corrections and chemical properties of Eka-Hg

In this paper, we present a family of coupled higher-order nonlinear Schr?dinger equation describing the optical soliton pulse propagating in inhomogeneous optical fiber media. The exact N-soliton solution and its characteristics of stabilities and novel elastic collision properties are studied in detail. As an example, we give the relative numerical evolutions by a soliton control system to discuss the pulses propagation characteristics.