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Computational thermochemistry of tin borates.pdf (250.15 kB)
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On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

preprint
submitted on 09.09.2017 and posted on 15.09.2017 by Robson de Farias

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 [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.

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

robdefarias@yahoo.com.br

Institution

Universidade Federal do Rio Grande do Norte

Country

Brazil

ORCID For Submitting Author

0000-0003-3132-7754

Declaration of Conflict of Interest

Ther are not any conflict of interest

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