Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters

The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

Calculation of the electronic properties of neutral and ionized divalent-metal clusters

The electronic properties of neutral and ionized divalent-metal clusters have been studied using a microscopic theory, which takes into account the interplay between van der Waals (vdW) and covalent bonding in the neutral clusters, and the competition between hole delocalization and polarization energy in the ionized clusters. By calculating the ground-state energies of neutral and ionized. Hg_n clusters, we determine the size dependence of the bond character and the ionization potential I_p(n). For neutral Hg_n clusters we obtain a transition from van del Waals to covalent behaviour at the critical size n_c ~ 10-20 atoms. Results for I_p(Hg_n) with n \le 20 are in good agreement with experiments, and suggest that small Hg_n^+ clusters can be viewed as consisting of a positive trimer core Hg_3^+ surrounded by n - 3 polarized neutral atoms.

An attempt on the calculation of relativistic potential energy curves: noble gas difluorides

Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV.

An ab-initio calculation of the Coulomb explosion of N_2 after heavy-ion bombardement

Self-consistent-field calculations for the total potential energy of highly ionized N_2 molecules are presented. We compare these calculations to the experimentally observed energy released in the Coulomb explosion of ionized N_2 molecules created after collision with fast heavy ions. The most important electronic states of the fragment ions are determined.

Many-electron relativistic calculation and interpretation of atomic processes in time dependent heavy-ion scattering

The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

Calculation of isomer shift in Mössbauer spectroscopy

The approximations normally used in the calculation of the isomer shift are compared with the exact expressions using Dirac-Slater orbitals and a three-parameter Fermi-type nuclear charge distribution. The nonuniformity of the electronic density over the nuclear volume affects the results. Different choices of the nuclear surface thickness t and the radius c in the protonic density P_N (\gamma) also affects the isomer shift differently even though the values are chosen to yield a given value of \delta . The change in the electronic charge density which is caused by the alteration of P_N (\gamma) in the ground state and excited state of the nucleus is discussed using two extrememodels and the possible influence on the observable isomer shift is estimated.

Calculation of the hyperfine structure transition energy and lifetime in the one-electron Bi^82+ ion

We calculate the energy and lifetime of the ground state hyperfine structure transition in one-electron Bi^82+ . The influence of various distributions of the magnetic moment and the electric charge in the nucleus ^209_83 Bi on energy and lifetime is studied.

The Transatlantic Trade and Investment Partnership (TTIP)

The United States of America and the European Union are currently negotiating a Transatlantic Trade and Investment Partnership (TTIP). It is one of the most ambitious free trade and investment initiatives, going much further than eliminating tariffs. TTIP mainly aims at reducing “non-tariff barriers”. While tariffs on goods have been imposed with an eye to foreign competition, most of the non-tariff barriers are the laws and regulations that are the result of social struggles for the protection of consumers and workers. It is therefore certain that TTIP will impact workers. This volume provides a preliminary assessment of the likely consequences for labor by: - providing an overall introduction to the TTIP negotiations; -assessing the reliability of the studies claiming employment gains; - highlighting specific problematic proposals such as the investor-to-state dispute settlement mechanism; - presenting the position of organized labor from both sides of the Atlantic. / Among the contributors are Stefan Beck (Kassel), Lance Compa (Ithaca, New York), Pia Eberhardt (Brussels) and Werner Raza (Vienna).

An analysis of household farm investment decisions under varying land tenure arrangements in Ghana

Land tenure insecurity is widely perceived as a disincentive for long-term land improvement investment hence the objective of this paper is to evaluate how tenure (in)security associated with different land use arrangements in Ghana influenced households’ plot level investment decisions and choices. The paper uses data from the Farmer-Based Organisations (FBO) survey. The FBO survey collected information from 2,928 households across three ecological zones of Ghana using multistaged cluster sampling. Probit and Tobit models tested the effects of land tenancy and ownership arrangements on households’ investment behaviour while controlling other factors. It was found that marginal farm size was inversely related to tenure insecurity while tenure insecurity correlate positively with value of farm land and not farm size. Individual ownership and documentation of land significantly reduced the probability of households losing uncultivated lands. Individual land ownership increased both the probability of investing and level of investments made in land improvement and irrigation probably due to increasing importance households place on land ownership. Two possible explanations for this finding are: First, that land markets and land relations have changed significantly over the last two decades with increasing money transaction and fixed agreements propelled by population growth and increasing value of land. Secondly, inclusion of irrigation investment as a long term investment in land raises the value of household investment and the time period required to reap the returns on the investments. Households take land ownership and duration of tenancy into consideration if the resource implications of land investments are relatively huge and the time dimension for harvesting returns to investments is relatively long.