On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates
In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB2O4 and Sn2B2O5. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry . 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.
- Computational chemistry and modeling