Selection of Appropriate Quantum-Chemical Model for Calculations of Properties of Chromium Group Complexes via DFT

The selection of a pair of functional/basis for the most adequate quantum-chemical determination of the geometric and electronic properties of chromium group metal complexes with polydent heterocyclic ligands has been carried out. When selecting a suitable model, such parameters as allowable accurac...

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Main Authors: A.I. Kuramshin, M.V. Zimaliev, E.V. Kolpakova, V.I. Galkin
Format: Artigo
Jezik:Russo
Izdano: Kazan Federal University 2016-03-01
Serija:Učenye Zapiski Kazanskogo Gosudarstvennogo Universiteta: Seriâ Estestvennye Nauki
Teme:
quantum-chemical calculations
coordination compounds of chromium group metals
combinatorial methods
density functional (DFT)
Online dostop:http://kpfu.ru/portal/docs/F_993999943/158_1_est_3.pdf
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