Excitation transition metal atoms

The one exception to this is the INDO/S method, which is also called ZINDO. This method was designed to describe electronic transitions, particularly those involving transition metal atoms. ZINDO is used to describe electronic excited-state energies and often transition probabilities as well. 

In studies of vibrationally excited hydrocarbons with transition metal atoms to be carried out in our laboratory, reaction of the unpumped molecules cannot occur at collision energies below the C-H insertion barrier for v = 0. Thus, no background signal from unpumped molecules will be... 

Excitation Energies for Transition Metal Atoms - A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory... 

Fig. 86. Ferromagnetic T-M-T superexchange interactions, where T is a transition metal atom with half filled eg orbitals, M is an interstitial atom with np < 3. Excitation of an eg electron into a p orbital of M atom gives the three-electron configuration of Case 3, Figure 42. There is collective-electron spinpairing of the eQ and p electrons so that there is no localized moment on the intermediate metal atom.

Basically, we have shown thus far that we can produce a particular type of zero-valent transition metal atom. It matters little whether we call this an active zero-valent metal atom, a nacent metal, or highly excited reactive metal. The important fact remains that we may use this metal atom for (a) the catalytic formation of biphenyl, and (b) for the formation of various arene 7r-complexes. The difference is the reaction conditions and general environment surrounding its creation. We can now proceed further into the development of this concept, ultimately involving polymerization. 

Fig. 4. Relativistic shifts for s d"-s d" excitation energies of transition-metal atoms. Differences between excitation energies from Hartree-Fock and relativistic Hartree-Fock calculations are plotted. (Reproducedfrom Ref 174 by permission of the authors and the American Institute of Physics.)...

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