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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


 
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1. Title Title of document On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates
 
2. Creator Author's name, affiliation, country Robson Fernandes de Farias; Universidade Federal do Rio Grande do Norte, Brazil.; Brazil
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) Thermochemistry; Tin; Borates; Formation enthalpy; Semi-Empirical
 
4. Description 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.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 30-12-2017
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/9205
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v6i2.9205
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 6, No 2 (2018)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2017 Moroccan Journal of Chemistry