Electronic structure ground states

The ground-state electronic structure of As, as with all Group 15 elements features 3 unpaired electrons ns np there is a substantial electron affinity for the acquisition of 1 electron but further additions must be effected against considerable coulombic repulsion, and the formation of As is highly endothermic. Consistent with this there are no ionic compounds containing the arsenide ion and... 

I Nature of Organic Ion-Radicals and Their Ground-State Electronic Structure... 

After reviewing the nature of organic ion-radicals and their ground-state electronic structure, the book discusses their formation, the relationship between electronic structure and reactivity, mechanism and regulation of reactions, stereochemical aspects, synthetic opportunities, and practical applications. Additional topics include electronic and optoelectronic devices, organic magnets and conductors, lubricants, other materials, and reactions of industrial or biomedical importance. 

X-Ray absorption data in combination with atomic theory and solid-state band-structure theory can yield detailed information about the ground-state electronic structure of solids on an energy scale on the order of meV. This holds particularly true for correlated narrow-band systems, such as the rare-earth and transition-metal compounds. In broad-band materials, such as the... 

Fig. 18. Ground state electronic structures for cresyl and o-(methylthio)cresyl phenoxyl radicals. Isosurface representations of molecular orbitals solved by ab initio density functional theory methods for cresyl (ere) and o-(methylthio)cresyl (mtc) phenoxyl radicals. Eigenvalues are listed and for each the SOMO is identihed with an asterisk ( ).

The expected or experimentally assigned positions of transactinoids in the Mendeleev Periodic Table are shown in Table 1.1. The ground state electronic structures were obtained mostly by sophisticated relativistic calculations [10] their quantitative characteristics are being refined. Results of different authors may vary... 

We determine the ground-state electronic structure of solids within Density Functional Theory (DFT) and the usual KS variational procedure, all implemented in the computational package gtoff [14]. The results of the all-electron, full-potential calculations are Bloch eigenfunctions p,k(r), expressed as linear combinations of Gaussian Type Orbitals (GTOs), and KS eigenvalues p k-... 

ML Kirk, MK Chan, WH Armstrong and El Solomon (1992) Ground state electronic structure of the dlmer-of-dimers complex [(Mn202)2(tphpn)2Y. Potential relevance to the photosystem II water oxidation catalyst. J Am Chem Soc 10432-10440... 

Cotton, F. A., J. B. Harmon, and R. M. Hedges (1976), Calculation of the Ground State Electronic Structures and Electronic Spectra of Di- and Trisulfide Radical Anions by the Scattered Wave-SCF-Xa Method, J. Am. Chem. Soc. 98, 1417-1424. 

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