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Quantum chemical simulation of the interaction between silica surface and sulfuric acid

The equilibrium spatial structures and formation energies have been calculated for sulfuric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-31G**. The interaction has been examined between orthosilicic acid and sulfuric acid molecu...

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Bibliographic Details
Date:	2007
Main Authors:	Kravchenko, A. A., Grebenyuk, A. G., Lobanov, V. V.
Format:	Article
Language:	Russian
Published:	Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2007
Online Access:	https://surfacezbir.com.ua/index.php/surface/article/view/204
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Journal Title:	Surface
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