Arsenic electronic structure

Dechnicke K, Shihada A-F (1976) Structural and Bonding Aspects in Phosphorus Chemistry-Inorganic Derivates of Oxohalogeno Phosphoric Acids. 28 51-82 Denning RG (1992) Electronic Structure and Bonding in Actinyl Ions. 79 215-276 Dhubhghaill OMN, Sadler PJ (1991) The Structure and Reactivity of Arsenic Compounds. 

A central problem in physics and chemistry has always been the solution of the Schrodinger equation (SE) for stationary states. Such stationary states may relate to electronic structure problems, in which case one is primarily interested in bound states, or to scattering problems, in which case the stationary solutions are continuum states. In both cases, one of the most powerful tools in the theoretical arsenal for solving such problems is the partitioning technique (PT), which has been developed in a series of papers prominently by Per-Olov Lowdin [1-6] and Herman Feshbach [7-9]. 

We shall explore how the orbital symmetries and energies of these small molecular fragments contribute to the observed properties of these compounds by using semiempirical electronic structure calculations. Our tools for analysis include an arsenal of computational indices, e.g. overlap populations and Mulliken populations.4 The remainder of this introduction... 

Arsenic Inorganic Chemistry Borides Solid-state Chemistry Carbides Transition Metal Solid-state Chemistry Chalcogenides Solid-state Chemistry Electronic Structure of Solids Mixed Valence Compounds Phosphoras Inorganic Chemistry Thin Film Synthesis of Solids Zintl Compounds. 

Write electronic structures for hydrogen iodide, HI hydrogen selenide, HgSe phosphine, PHg, arsenic trichloride, AsClg chloroform, HGCI3 ethane, C2H3. 

Ding M., DeJong B. H. W. S., Roosendaal S. J., and Vredenberg A. (2000) XPS studies on the electronic structure of bonding between solid and solutes adsorption of arsenate, chromate, phosphate, Pb, and Zn ions on amorphous black ferric oxyhydroxide. Geochim. Cosmochim. Acta 64, 1209-1219. 

Theoretical studies of the properties of the individual components of nanocat-alytic systems (including metal nanoclusters, finite or extended supporting substrates, and molecular reactants and products), and of their assemblies (that is, a metal cluster anchored to the surface of a solid support material with molecular reactants adsorbed on either the cluster, the support surface, or both), employ an arsenal of diverse theoretical methodologies and techniques for a recent perspective article about computations in materials science and condensed matter studies [254], These theoretical tools include quantum mechanical electronic structure calculations coupled with structural optimizations (that is, determination of equilibrium, ground state nuclear configurations), searches for reaction pathways and microscopic reaction mechanisms, ab initio investigations of the dynamics of adsorption and reactive processes, statistical mechanical techniques (quantum, semiclassical, and classical) for determination of reaction rates, and evaluation of probabilities for reactive encounters between adsorbed reactants using kinetic equation for multiparticle adsorption, surface diffusion, and collisions between mobile adsorbed species, as well as explorations of spatiotemporal distributions of reactants and products. 

The electronic structure, vibrational modes, polarizabilities, and IR and Raman spectra of fullerene-like arsa[5,6]-fullerenes 204, -As2s, -AS32, -AS36, -As6o, which consist of five- and six-membered rings with only arsenic atoms, were studied by DFT <2004GPL(387)476>. 

Given the complexity of the systems and the diversity of the questions still open in the field of metal clusters, it is no wonder that essentially all the methods available from the ample arsenal of quantum chemistry have been applied to cluster problems. We will not give an extensive overview of the many different methods (let alone aim for completeness) and leave aside most technical aspects. This information can be found in spedalized publications (e. g. [11-15]), from which some are even devoted to the electronic structures of clusters. [16, 17] Instead, we will summarize the basic features of the methods and comment on their applicability to the description of both naked and ligated metal dusters. We will start the discussion with wave function based methods and then proceed to density functional methods. Although the latter have only recently gained a broader acceptance for chemical applications, they have a rich tradition in the metal cluster field, particularly due to their solid state heritage. We will also briefly mention simplified approaches to the electronic structure of metal clusters. 

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