Computed molecular orbital energy level diagrams

Computed molecular orbital energy level diagrams 11.6.1 The computation procedure... 

Computed molecular orbital energy level diagrams... 

Figure 11.6 Molecular orbital energy level diagrams computed for iron octahedrally coordinated to oxygen. Left divalent iron in the [Fe06]-1° cluster (based on Sherman, 1991) right trivalent iron in the [Fe06]-9 cluster (from Sherman, 1985a). Orbital energies have been scaled relative to zero for the non-bonding 6rlu level.

Figure 11.9 Molecular orbital energy level diagrams computed for tetravalent manganese. (a) Tetrahedral [MnOJ-4 cluster, (b) octahedral [MnOJ-8 cluster (based on Sherman, 1984).

The n molecular orbital energy level diagram sketched, for the allyl system under Huckel approximation and computed the delocalization energy of allyl cation ... 

Fig. 4 NICSzz-scan profiles (NICS z in ppm, R in A) of the [c-Bea] (Dsh) cluster along with the molecular orbital energy level diagram, symmetries, 3-D molecular orbital pictures, and the significant translationally (T c,j,) allowed transition leading to the a-diamagnetic ting current computed at the B3LYP/6-311 +G(d,p)level...

Figure 3.5. (a) DFT-computed molecular orbitals and energies of molecular CO. Rco = 1-14A bonding = —11.9 eV. (b) Left-handside orbital energy-level diagram for metal chemisorption system of adsorbed CO <75 to be identified with 5cr and (74 to be identified with 4a ttq to be identified with 27t and 7Ti to be identified with Itt. Right-hand side schematic representation of the electronic structure of the transition metal. 

The major focus of the book is on mineral crystal structures that provide an ordered array of anions forming coordination polyhedra around the central cations. The thermodynamic data underlying many of the geochemical applications described in the first ten chapters are derived from energies of absorption bands in the optical spectra of minerals, which are most simply explained by crystal field theory. Use of experimentally determined energy level data rather than energy separations computed in molecular orbital diagrams is the emphasis of these early chapters. 

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