Quantum-chemical calculation of the electronic structure and excited states of ZnS and CdS clusters

Conclusion The calculations performed give, on the whole, rather promising results, though they have some drawbacks. For example, the values obtained for oscillator strengths seem to be underestimated, as a consequence of the insufficiently large number of excited configurations taken into account. This can be improved by using special algorithms for dealing with matrices of large dimensions. The authors thank V. V. Sviridov and S. V. Gaponenko for initiation of the present work. The work was carried out under financial support from the Fundamental Research Fund of the Republic of Belarus. Institute of Molecular and Atomic Physics of the Academy of Sciences of Belarus, 70, F. Skorina Ave., Minsk, 220072, Belarus. Translated from Zhurnal, Prikladnoi Spektroskopii, Vol. 63, No. 5, pp. 714–722, September–October 1996.     

Calculating the intensities of absorption bands of the IR spectrum for benzylidene methylamine and its deuteroanalogs

To whom correspondence should be addressd.     

Relation between the intensity of ir absorption bands of stretching vibrations of nitrogroups and their number in aromatic nitrocompounds

Yaroslavl' State University, 9 Matrosov Ave., Yaroslavl', 150023, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 62, No. 6, pp. 30–37, November–December, 1995.     

Hyperfine structure operator in the tensorial form of second quantization

The general tensorial form of the hyperfine interaction operator in the formalism of second quantization is presented. Both diagonal and off-diagnonal matrix elements of the above-mentioned operator are found using an approach based on a combination of second quantization in the coupled tensorial form, angular momentum theory in three spaces (orbital, spin and quasispin) and a generalised graphical technique. This methodology allows us to account for correlation effects efficiently and, therefore, to study the hyperfine interactions in complex many-electron atoms, those with openf-shells included, in a practical manner. All this will lead us to design an efficient program for large scale calculations of hyperfine structure and isotope shift.     

The characteristic X-ray spectra of free atoms of metals

The article presents the results of a study of characteristic X-ray spectra of free atoms by means of a new simple technique. A pulsed electron beam was used for evaporation and to create inner-shell vacancies in free atoms of metals. The spectra were obtained with the help of an X-ray monochromator which allowed precise comparison between the free-atoms spectra and corresponding solid-state spectra. The shifts of the peaks were measured and found to be in the range Δλ/λ≈10⁻⁵–10⁻⁴. The K-, L- and M-series spectra were studied. A number of the free-atoms spectra revealed structure which was not resolved in the solid-state spectra and which is of interest for atomic structure calculation applications. This electron beam technique for the investigation of X-ray characteristic spectra of free atoms can be used for the refinement of X-ray wavelength standards.     

Spectra and structure of energy levels of Pr3+ in crystals of yttrium and gadolinium oxyorthosilicates

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 62, No. 6, pp. 123–129, November–December, 1995.     

Determination of quasi-elastic coefficients of intermolecular interaction in associates of fatty acids and their perfluorine derivatives

Kuzbass State Technical University, 28 Vesennyaya Str., Kemerovo, 650026, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 62, No. 6, pp. 58–61, November–December, 1995.