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The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study

✍ Scribed by Gorb, Leonid; Gu, Jiande; Leszczynska, Danuta; Leszczynski, Jerzy


Book ID
121471798
Publisher
Royal Society of Chemistry
Year
2000
Tongue
English
Weight
367 KB
Volume
2
Category
Article
ISSN
1463-9076

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An ab initio study of the hydrated posit
✍ V.L. Bugaenko; V.L. Grishkin πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 284 KB

Ah initio calculations are presented for the hydration eneeJ\* of the positron. Tetrahedral molecular-dipole-oriented clusters e+(H,O), are considered. In performing these calculations, the Hartree-Fock MO LCAO SCF approximation \\ith the 4-31G split-valence basis set is used. The method \kas modifi