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- Title
Determination of hydrogen atom positions in basic lead carbonate hydrocerussite by quantum chemical methods and simulation of the vibrational spectra.
- Authors
Bissengaliyeva, M. R.
- Abstract
Positions of hydrogen atoms in the crystal structure of basic lead carbonate hydrocerussite are determined by the PM5 quantum chemical method. Raman and infrared spectra as well as thermodynamic functions are calculated for this compound by the theory of crystal lattice dynamics.
- Subjects
HYDROGEN; CRYSTALLIZATION; QUANTUM chemistry; RAMAN effect; INFRARED spectra; THERMODYNAMIC potentials; CRYSTAL lattices; VIBRATIONAL spectra
- Publication
Journal of Structural Chemistry, 2009, Vol 50, Issue 2, p343
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-009-0047-6