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Calculations of the structural and thermodynamic characteristics of copper carbonates by quantum-chemical methods

  • Structure of Matter and Quantum Chemistry
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Abstract

The possibility of using the PM5 semiempirical method and the LADY program for calculations of the vibrational properties and thermodynamic characteristics of copper carbonates, malachite and azurite, was considered. The infrared and Raman spectra of these minerals were calculated using the valence force field model of the theory of crystal lattice dynamics with varying force constants. The results closely agreed with the calorimetric and spectroscopic experimental data.

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Authors and Affiliations

  1. Institute of Comprehensive Exploitation of Mineral Resources, Karaganda, Kazakhstan

    M. R. Bissengaliyeva

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  1. M. R. Bissengaliyeva
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Correspondence to M. R. Bissengaliyeva.

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Original Russian Text © M.R. Bissengaliyeva, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 2, pp. 306–312.

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Bissengaliyeva, M.R. Calculations of the structural and thermodynamic characteristics of copper carbonates by quantum-chemical methods. Russ. J. Phys. Chem. 83, 238–244 (2009). https://doi.org/10.1134/S0036024409020162

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  • DOI: https://doi.org/10.1134/S0036024409020162

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