DETERMINATION OF HYDROGEN ATOM POSITIONS IN BASIC LEAD CARBONATE HYDROCERUSSITE BY QUANTUM CHEMICAL METHODS AND SIMULATION OF THE VIBRATIONAL SPECTRA
M. R. Bissengaliyeva
Keywords: atomic positions, crystal structure, vibrational spectra, thermodynamic functions, quantum chemical calculation
Pages: 357-361
Abstract
Positions of hydrogen atoms in the crystal structure of basic lead carbonate hydrocerussite are determined by the РМ5 quantum chemical method. Raman and infrared spectra as well as thermodynamic functions are calculated for this compound by the theory of crystal lattice dynamics.
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