Configurational mixing

A model of a reaction process is a set of data and equations that is believed to represent the performance of a specific vessel configuration (mixed, plug flow, laminar, dispersed, and so on). The equations include the stoichiometric relations, rate equations, heat and material balances, and auxihaiy relations such as those of mass transfer, pressure variation, contac ting efficiency, residence time distribution, and so on. The data describe physical and thermodynamic properties and, in the ultimate analysis, economic factors. 

The effect of configurational mixing of higher-lying s orbitals into the ligand field d-orbital basis set is also likely to favour elongation rather than contraction. ... 

Some rather heavily-truncated versions of the more complex configurations have been used at ANL to assist in level identifications. A summary of the fitted parametric results for the lowest configurations of Pu I and Pu II is given in Table II. In some cases configuration mixing has been included. The numbers enclosed in parentheses following the... 

Configuration mixing model a general approach to organic reactivity, 21,99 Conformations of polypeptides, calculations of, 6,103 Conjugated molecules, reactivity indices, in, 4,73... 

We can now consider explicitly how configurations interact to produce electronic states. Our first task is to define the Hamiltonian operator. In order to simplify our analysis, we adopt a Hamiltonian which consists of only one electron terms and we set out to develop electronic states which arise from one electron configuration mixing. 

We show another aspect of these numbers in Table 15.3, where we detail the effects of resonance between the two Kekule structures and among all of the covalent structures for the two sorts o 2pz orbitals. The results suggest that within one structure the SCVB orbitals duplicate, to some extent, the effect of multiple structures, and the configurational mixing produces less energy lowering with them. 

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