On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Robson Fernandes de Farias

Abstract


In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB2O4and Sn2B2O5. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3].  It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.


Keywords


Thermochemistry; Tin; Borates; Formation enthalpy; Semi-Empirical

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