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Theoretical studies of structure, energetics and properties of Ca2+complexes with alizarin glucoside

✍ Scribed by Toczek, Dariusz; Kubas, Karolina; Turek, Michał; Roszak, Szczepan; Gancarz, Roman

Book ID
120819551
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
206 KB
Volume
19
Category
Article
ISSN
1610-2940

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Ab initio calculations have been carried out on diacetylene-HF complexes both at the SCF and second-order Moller-Plesset level using a 6-31 + + G(d, p) basis set to determine the structures and association energies of the various possible forms of the complexes. The non-symmetric ~r complex has been