Ab initio calculations of interaction between the hydrated Fe2+ ion and molecular ozone

Autor:	O. I. Kolbasina, Ivan I. Zakharov, Georgii M. Zhidomirov, I. V. Yudanov, N. F. Tyupalo, T. N. Semenyuk
Rok vydání:	1994
Předmět:	Ligand field theory Ozone Solid-state physics Ab initio Electronic structure Ion Inorganic Chemistry chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Computational chemistry Materials Chemistry Physical and Theoretical Chemistry Basis set
Zdroj:	Journal of Structural Chemistry. 35:176-181
ISSN:	1573-8779 0022-4766
Popis:	The ab initio LCAO-MO-SCF method with the STO-3G basis set is employed to calculate the electronic structure of different hydrated Fe2+ complexes. The general scheme of the interaction of ozone with Fe2+ (aq) is considered, whose first stage involves formation of an intermediate of the type of the ferryl ion FeO2+.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fc613972f0da3ea2c5eba7501657fc5a https://doi.org/10.1007/bf02578305 Zobrazit plný text záznamu Full text from SpringerLink