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Quantum-chemical analysis of the cluster models of coordination of imidazoline nitroxides on the silica surface

✍ Scribed by N. D. Chuvylkin; A. M. Tokmachev; A. V. Fionov; E. V. Lunina

Publisher
Springer
Year
1998
Tongue
English
Weight
561 KB
Volume
47
Category
Article
ISSN
1573-9171

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A quantum-chemical study based on a supermolecularapproach and using a modified MIND0/3 method was applied to study the interactions of methane (a) with a ZnO surface containing structural defects i.e., low-coordinated ZnG and 0:; ions and (b) with dioxygen preadsorbed on various oxygen vacancies of