Electronic structure of UF_5

Non-relativistic and relativistic self-consistent Hartree- Fock-Slater and Dirac-Slater models have been used to calculate one-electron energy levels and ionization energies for UF_5. The calculations were performed in an assumed structure of C_4v symmetry with the uranium atom at the center of mass of the molecule. The spacing and level ordering are compared with earlier results obtained with the MS X\alpha method using the muffin-tin approximation. Connections with the multiphoton isotope separation scheme of UF_6 are discussed.

Electronic structure and properties of the group 4, 5 and 6 highest chlorides including elements 104, 105, and 106

Results of the Dirac-Slater discrete variational calculations for the group 4, 5, and 6 highest chlorides including elements 104, 105, and 106 have shown that the groups are not identical with respect to trends in the electronic structure and bonding. The charge density distribution data show that notwithstanding the basic increase in covalency within the groups this increase diminishes in going from group 4 to group 6. As a result, E106Cl_6 will be less stable toward thermal decomposition than WCl_6, which is confirmed by an estimated low E106-Cl bond energy. \delta H_form equal to -90.3 ± 6 kcal/rnol is obtained for E106Cl_6 in the gas phase, which is indicative of a very low stability of this compound. The stability of the maximum oxidation state is shown to decrease in the direction E104(+4) > E105(+5) > E106(+6).

Electronic configuration in the ground state of atomic lawrencium

Self-consistent relativistic Dirac-Hartree-Fock calculations have been made of some lowlying electronic energies for the atoms of all elements in ground-state ds^2 electron configurations. The results indicate that, contrary to some previous estimates, the ground electronic state of atomic Lr could be in either the 5f^14 6d7s^2 or the 5f^14 7p 7s^2 electron configuration. The separation between the lowest energy level of the 5f^14 6d7s^2 configuration and the lowest energy level of the 5f^14 7p7s^2 configuration is estimated to be (0 ± 3) x 10^3 cm^-1 for atomic Lr.

The electronic structure of anionic halide complexes of element 105 in aqueous solutions and their extraction by aliphatic amines

To study the complex formation of group 5 elements (Nb, Ta, Ha, and pseudoanalog Pa) in aqueous HCI solutions of medium and high concentrations the electronic structures of anionic complexes of these elements [MCl_6]^-, [MOCl_4]^-, [M(OH)-2 Cl_4]^-, and [MOCl_5]^2- have been calculated using the relativistic Dirac-Slater Discrete-Variational Method. The charge density distribution analysis has shown that tantalum occupies a specific position in the group and has the highest tendency to form the pure halide complex, [TaCl_6-. This fact along with a high covalency of this complex explains its good extractability into aliphatic amines. Niobium has equal trends to form pure halide [NbCl_6]^- and oxyhalide [NbOCl_5]^2- species at medium and high acid concentrations. Protactinium has a slight preference for the [PaOCl_5]^2- form or for the pure halide complexes with coordination number higher than 6 under these conditions. Element 105 at high HCl concentrations will have a preference to form oxyhalide anionic complex [HaOCl_5]^2- rather than [HaCl_6]^-. For the same sort of anionic oxychloride complexes an estimate has been done of their partition between the organic and aqueous phases in the extraction by aliphatic amines, which shows the following succession of the partition coefficients: P_Nb < P_Ha < P_Pa.

The electronic structure of the group 6 oxyanions [MO_4]^2-, where M = Cr, Mo, W, and element 106

The electronic structure of the group 6 oxyanions [MO_4]^2-, where M = Cr, Mo, W, and element 106 have been calculated using the Dirac-Slater Discrete Variational method. Results of the calculations show a relative decrease in the metal-oxygen bond strengths for the [E106O_4]^2- ion in the solid state compared to that for the [WO_4]^2- anion. Calculated energies of the electronic charge-transfer transitions are indicative of a strong possible luminescence of [El06O_4]^2- in the blue-violet area. In solutions [El06O_4]^2- will be the most stable ion out of the entire series. Estimated reduction potential E^0 (El06O^2-_4/E106O^3-_4) equal to -1.60V shows only a slightly increased stability of the +6 oxidation state for element 106 in comparison with W.

Einführung in die systematische Literaturrecherche mit den Datenbanken "PsycINFO", "Pubmed" und "PEP – Psychoanalytic Electronic Publishing" sowie in das Literaturverwaltungsprogramm "Citavi"

Bewegt man sich als Studentin oder Student in psychologischen, medizinischen oder pädagogischen Studiengängen, ist häufig eine systematische Literaturrecherche unerlässlich, um sich über den neuesten Forschungsstand in einem bestimmten Themenfeld zu informieren oder sich in ein neues Thema beispielsweise für die Abschlussarbeit einzuarbeiten. Literaturrecherchen sind zentraler Bestandteil jeden wissenschaftlichen Arbeitens. Die recherchierten Literaturangaben und Quellen bilden die Bausteine, auf denen die Darstellung des Wissens in Hausarbeiten, Magister-, Diplomarbeiten und später Doktorarbeiten basiert. In Form von Quellenangaben, z.B. durch indirekte oder direkte Zitate oder Paraphrasierungen werden Bezugnahmen auf die bereits vorhandene Literatur transparent gemacht. Häufig genügt ein Blick auf eine Literaturliste um zu erkennen, wie Literatur gesucht und zusammengestellt wurde. Wissenschaftliches Arbeiten unterscheidet sich von künstlerischem Arbeiten durch seine Systematik und intersubjektive Nachvollziehbarkeit. Diese Systematik sollte bereits bei der Literaturrecherche beginnen und sich am Ende der Arbeit in der Literaturliste widerspiegeln. Auch wenn in einer Magister-, Diplom- und noch weniger in einer Hausarbeit die gesamte, gefundene Literatur verwendet wird, sondern nur eine sehr kleine Auswahl in die Arbeit einfließt, ist es anstrebenswert, sich über die möglichen Suchstrategien im Einzelnen klar zu werden und sich systematisch durch den Berg von Literatur(einträgen) nach einer Recherche zu einer einschlägigen und begründeten Auswahl vorzuarbeiten. Hier stellen die schnell wachsenden Wissensbestände eine besondere Herausforderung an Studierende und Wissenschaftler. Die Recherche am „Zettelkasten‟ in der Bibliothek ist durch die Online-Recherche ersetzt worden. Wissenschaftliche Literatur wird heute in erster Linie digital gesucht, gefunden und verwaltet. Für die Literatursuche steht eine Vielfalt an Suchmaschinen zur Verfügung. Doch welche ist die richtige? Und wie suche ich systematisch? Wie dokumentiere ich meine Suche? Wie komme ich an die Literatur und wie verwalte ich die Literatur? Diese und weitere Fragen haben auch wir uns gestellt und für alle Studierenden der Fächer Psychologie, Psychoanalyse, Medizin und Pädagogik diese Handreichung geschrieben. Sie will eine Hilfe bei der konkreten Umsetzung einer Literaturrecherche sein.

Synthesis and characterisation of novel nitrogen and fluorine containing spirobifluorene derivatives for electronic applications and crystal engineering

Among organic materials, spirobifluorene derivatives represent a very attractive class of materials for electronic devices. These compounds have high melting points, glass transitions temperatures and morphological stability, which makes these materials suitable for organic electronic applications. In addition, some of spirobifluorenes can form porous supramolecular associations with significant volumes available for the inclusion of guests. These molecular associations based on the spirobifluorenes are noteworthy because they are purely molecular analogues of zeolites and other microporous solids, with potential applications in separation, catalysis, sensing and other areas.

Electronic origin of bond softening and hardening in femtosecond-laser-excited magnesium

Many ultrafast structural phenomena in solids at high fluences are related to the hardening or softening of particular lattice vibrations at lower fluences. In this paper we relate femtosecond-laser-induced phonon frequency changes to changes in the electronic density of states, which need to be evaluated only in the electronic ground state, following phonon displacement patterns. We illustrate this relationship for a particular lattice vibration of magnesium, for which we—surprisingly—find that there is both softening and hardening as a function of the femtosecond-laser fluence. Using our theory, we explain these behaviours as arising from Van Hove singularities: We show that at low excitation densities Van Hove singularities near the Fermi level dominate the change of the phonon frequency while at higher excitations Van Hove singularities that are further away in energy also become important. We expect that our theory can as well shed light on the effects of laser excitation of other materials.

Detecting ultrafast interatomic electronic processes in media by fluorescence

Interatomic coulombic decay (ICD), a radiationless transition in weakly bonded systems, such as solutes or van der Waals bound aggregates, is an effective source for electrons of low kinetic energy. So far, the ICD processes could only be probed in ultra-high vacuum by using electron and/or ion spectroscopy. Here we show that resonant ICD processes can also be detected by measuring the subsequently emitted characteristic fluorescence radiation, which makes their study in dense media possible.

First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

An Electronic Market-Maker

This paper presents an adaptive learning model for market-making under the reinforcement learning framework. Reinforcement learning is a learning technique in which agents aim to maximize the long-term accumulated rewards. No knowledge of the market environment, such as the order arrival or price process, is assumed. Instead, the agent learns from real-time market experience and develops explicit market-making strategies, achieving multiple objectives including the maximizing of profits and minimization of the bid-ask spread. The simulation results show initial success in bringing learning techniques to building market-making algorithms.

Microscale thermal engineering of electronic systems

The electronics industry is encountering thermal challenges and opportunities with lengthscales comparable to or much less than one micrometer. Examples include nanoscale phonon hotspots in transistors and the increasing temperature rise in onchip interconnects. Millimeter-scale hotspots on microprocessors, resulting from varying rates of power consumption, are being addressed using two-phase microchannel heat sinks. Nanoscale thermal data storage technology has received much attention recently. This paper provides an overview of these topics with a focus on related research at Stanford University.

Financial Information Mediation: A Case Study of Standards Integration for Electronic Bill Presentment and Payment Using the COIN Mediation Technology

Each player in the financial industry, each bank, stock exchange, government agency, or insurance company operates its own financial information system or systems. By its very nature, financial information, like the money that it represents, changes hands. Therefore the interoperation of financial information systems is the cornerstone of the financial services they support. E-services frameworks such as web services are an unprecedented opportunity for the flexible interoperation of financial systems. Naturally the critical economic role and the complexity of financial information led to the development of various standards. Yet standards alone are not the panacea: different groups of players use different standards or different interpretations of the same standard. We believe that the solution lies in the convergence of flexible E-services such as web-services and semantically rich meta-data as promised by the semantic Web; then a mediation architecture can be used for the documentation, identification, and resolution of semantic conflicts arising from the interoperation of heterogeneous financial services. In this paper we illustrate the nature of the problem in the Electronic Bill Presentment and Payment (EBPP) industry and the viability of the solution we propose. We describe and analyze the integration of services using four different formats: the IFX, OFX and SWIFT standards, and an example proprietary format. To accomplish this integration we use the COntext INterchange (COIN) framework. The COIN architecture leverages a model of sources and receivers’ contexts in reference to a rich domain model or ontology for the description and resolution of semantic heterogeneity.