Cover Image

Теоретичне дослідження взаємодії поверхні кремнезему з водними розчинами фтороводню

Equilibrium spatial structures and formation energies have been calculated for hydrofluoric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-311++G**. The interaction has been examined between orthosilicic acid and hydrofluoric acid...

Full description

Saved in:
Bibliographic Details
Date:2008
Author Affiliations:
  • A. A. Kravchenko — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • A. G. Grebenyuk — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • V. V. Lobanov — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
Keywords:keywords
Main Authors: Kravchenko, A. A., Grebenyuk, A. G., Lobanov, V. V.
Format: Article
Language:Ukrainian
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2008
Online Access:https://surfacezbir.com.ua/index.php/surface/article/view/249
Tags: Add Tag
No Tags, Be the first to tag this record!
Journal Title:Surface
Download file: Pdf

Institution

Surface
Description
Summary:Equilibrium spatial structures and formation energies have been calculated for hydrofluoric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-311++G**. The interaction has been examined between orthosilicic acid and hydrofluoric acid molecules accompanied by three water molecules. Energy effects have been calculated for destruction of disilicic acid molecule due to interaction with hydrofluoric acid molecules.

Similar Items