Cluster molecular orbitals

A basic understanding of the electronic structures of iron bearing clays and oxides is needed before one can understand the mechanisms of electron transfer and photochemical reactions associated with these minerals. This chapter will discuss the electronic structures of iron bearing clays and oxides (primarily from cluster molecular orbital calculations) and compare theoretical results with experiment. The discussion will be... 

The cluster molecular-orbital approach has also been successfully applied to studies of the electronic structures of manganese oxide minerals and related compounds, notably in the work of Sherman (1984) using the MS-SCF-2fa method. Calculations were performed on the clusters... 

Cluster molecular-orbital methods were first applied to iron oxides by Tossell et al. (1973a, 1974) and by Vaughan et al. (1974) using the MS-... 

Table 5.11. Electronic structure of the COj cluster molecular-orbital compositions in terms of atomic-orbital components based on ab initio Hartree-Fock-Roothaan SCF calculations"...

The problems associated with the application of localised bonding approaches, described in the previous section, can be conveniently circumvented within the Molecular Orbital (MO) framework21, where the cluster molecular orbitals (Wcluster) may be expressed as linear combinations of atomic orbitals (LCAO s) (cfo)62 ... 

The cluster model of HAp/methyl acetate interface was shown in Fig.2 overlap population analysis was applied to this model. Using Monte Carlo method, 300 sampling points were put around each atom in the cluster. Molecular orbitals in the cluster were constructed by a linear combination of atomic orbitals (LCAO). Atomic orbitals used in this model were ls-2p for C, ls-2p for O, Is for H, ls-3d for P and ls-4p for Ca, which were numerically calculated for atomic Hartree-Fock method. Overlap population was evaluated by Mulliken s population analysis. 

Tensor Surface Harmonic theory Cluster atoms are constrained to lie on the surface of a single sphere cluster molecular orbitals are thus derived from a spherical potential model. 24 28... 

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