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Interaction of Chloride Anion and Chlorine Atom with Indium and Gallium Surfaces: A Quantum-chemical Study

✍ Scribed by R. R. Nazmutdinov; T. T. Zinkicheva; D. V. Glukhov; M. S. Shapnik

Book ID
111539761
Publisher
SP MAIK Nauka/Interperiodica
Year
2003
Tongue
English
Weight
132 KB
Volume
39
Category
Article
ISSN
1023-1935

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The interaction between nitrate anion and water has been investigated Ž . by Hartree᎐Fock calculations with the 6-311 q G d, p basis set and by B3LYP density functional calculations with the aug-cc-pVTZ basis set. It is found that the global energy minimum is a planar configuration where both hydrog