Electronic structures chemical bond state

In the present study, we used a neutral C-M6-C12-C6 cluster model (abbreviated as MODEL I) for TiC and UC compounds in order to compare their electronic structures and bond natures. However, this model does not represent the bulk state of TiC and UC strictly, because outermost atoms of the cluster are not located in their bulk potential. In order to calculate solid-state electronic structures more accurately than MODEL I, we developed a chemically complete cluster model (abbreviated as MODEL II) by introducing periodic potentials to MODEL I and examined this modified model for TiC. We compared the valence electronic sti ucture of TiC between the two cluster models and demonstrate the advantages of MODEL II in this work. 

Finally, we would note that the state of the art in computational chemistry has improved dramatically during the last decade. This is especially important for transition metals, for which quantitative experimental data (for example, thermodynamic quantities) are frequently unavailable. There is now an opportunity to use high-quality calculations to systematically study the molecular and electronic structures, the bond energies, and the nature of chemical bonding of transition metals in a very broad range of chemical environments. Such studies will provide quantitative tests and analyses of the very successfiil qualitative models that we have come to rely on. 

Field induced electron flux and bond order density Expecting that the electronic structure of the electron deficient chemical bonding in dib-orane must be flexible, we survey its laser response. Figure 8.18 presents the bond order flux and bond order density on the xz plane at the times of (a) 3.25 fs (b) 4.00 (c) 4.50 (d) 5.25 for the first and second states to respond to shining the laser of w = 0.057 a.u., Es=0.03 a.u., = 2.42 fs,... 

In this figure, the activation energies of N2 dissociation are compared for the different reaction centers the (111) surface structure ofan fee crystal and a stepped surface. Activation energies with respect to the energy of the gas-phase molecule are related to the adsorption energies of the N atoms. As often found for bond activating surface reactions, a value of a close to 1 is obtained. It implies that the electronic interactions between the surface and the reactant in the transition state and product state are similar. The bond strength of the chemical bond... 

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