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This research is devoted to the vibrational spectroscopy inverse problem solution that gives a possibility to design a molecule and make conclusions about its geometry. The valence angle finding based on the usage of inverse spectral vibrational spectroscopy problem is a well-known task. 3N-matrix method was chosen to solve the proposed task. The usage of this method permits to make no assumptions about the molecule force field, besides it can be applied to molecules of matter in liquid state. Anharmonicity constants assessment is an important part of the valence angle finding. The reduction to zero vibrations is necessary because used matrix analytical expression were found in the harmonic approach. In order to find the single-valued inverse spectral problem of vibrational spectroscopy solution a shape parameter characterizing “mixing” of ω 1 and ω 2 vibrations forms must be found. The minimum of such a function Υ called a divergence parameter was found. This function characterizes method’s accuracy. The valence angle assessment was reduced to the divergence parameter minimization. The β value concerning divergence parameter minimum was interpreted as the desired valence angle. The proposed method was applied for water molecule in liquid state: β = (88,8 ±1,7)° . The found angle fits the water molecule nearest surrounding tetrahedral model including hydrogen bond curvature in the first approximation.

Comprehensive investigations of luminescence, excitation, and absorption spectra as well as of the luminescence kinetics of a frozen LiCl-Tl+ solution are carried out. It is established that the luminescence spectrum consists of four components. One component is caused by luminescence of the matrix and the remainder by luminescence of one luminescence center, namely, by the saturated complex of thallium TlCl2(H2O)Cl4. The absorption spectrum consists of three components. Their parameters have been evaluated. Each component of the luminescence spectrum is excited in several components of the absorption spectrum. It is found that the luminescence spectrum components and their intrinsic absorption bands are located differently on the frequency axis. These data are similar to those obtained for other activated solutions of electrolytes.

The authors` studies have shown that three types of Tl{sup +} luminescence centers are formed in Tl{sup +}-activated chlorine-containing sodium-borate glass. These centers differ from one another in the number of Cl{sup -} ions contained in the first coordination sphere of Tl{sup +}. They were identified accordingly as 0-, 1-, and 2-centers of Tl{sup +}. The excitation (ES) and luminescence (LS) spectra of the 1- and 2-centers of Tl{sup +} are shifted into the region with lower energies in comparison with the spectra of 0-centers of Tl{sup +}, the LS of the 0-centers of Tl{sup +} are overlapped by the absorption spectrum (AS) of Gd{sup 3+} ions, and the LS of the 1- and 2-centers of Tl{sup +} overlaps the spectral range containing Tb{sup 3+} absorption lines. In view of the data on the overlapping of LS of Tl{sup +} ions in sodium-borate glasses by AS of REI (Gd{sup 3} and Tb{sup 3+}), one can expect effective radiationless energy transfer (RLET) Tl{sup +} {yields} Gd{sup 3+} and Tl{sup +} {yields} Tb{sup 3+}, which is an object of study in the present work.