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Quantum chemical study of the interaction of acetylene with lithium hydroxide and hydrosulfide

✍ Scribed by N. M. Vitkovskaya; T. E. Moskovskaya; B. A. Trofimov


Book ID
112444977
Publisher
Springer
Year
1987
Tongue
English
Weight
324 KB
Volume
36
Category
Article
ISSN
1573-9171

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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