Analyse de la structure electronique et du mode de liaison dans des clusters octaedrique de metaux de transition a l'aide de calculs quanti

Nadia, Nebbache (2013) Analyse de la structure electronique et du mode de liaison dans des clusters octaedrique de metaux de transition a l'aide de calculs quanti. ["eprint_fieldopt_thesis_type_phd" not defined] thesis, Universite Mohamed Khider - Biskra.

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Abstract

This thesis concerns the analysis of electronic structure and bonding in octahedral transition metal clusters. The study presented herein is exclusively based on quantum calculations depending on the Extended H\"uckel Theory (EHT) and mainly on Density Functional Theory (DFT). All theoretical calculations reported in this manuscript on inorganic transition metal octahedral clusters M6L18 and their analogues M6L14, for which the optimal electron account is, respectively, of 16 and 24 metal electrons, briefly explain the conservation of octahedral arrangement and highlight the relationship geometry / email account, based on the character of molecular orbitals particularly the frontier orbitals (HOMO-LUMO), the charge distribution on different atoms in the cluster and population recovery

Item Type: Thesis (["eprint_fieldopt_thesis_type_phd" not defined])
Uncontrolled Keywords: Density Functional Theory (DFT),Extended H\"uckel Theory (EHT),Inorganic transition metal clusters,electronic counting rule
Subjects: T Technology > TP Chemical technology
Divisions: Faculté des Sciences et de la technologie > Département de Chimie Industrielle
Depositing User: Admin02 TMLBiskra
Date Deposited: 05 Nov 2014 23:57
Last Modified: 05 Nov 2014 23:57
URI: http://thesis.univ-biskra.dz/id/eprint/363

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