Abstract
Background/Objectives: In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. Methods/Statistical Analysis: Calculations were carried out using a hybrid method of a functional of density of B3LYP, with an exchange functional to Becke В3 and a correlation functional Lee, Wang and Parr (LYP). As a basic condition were used the SDD pseudo potential for an atom of lead and the D95 double-dzeta as the basis for other atoms. To estimate the enthalpy of formation the semi-empirical method PM3 was used. Findings: It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown. Applications/Improvements: The results suggest that the use of the density functional method in various versions with different functional and basic conditions.
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