Precise calculations of atomic electron binding energies in fermium

The comparison between the experimental binding energies for the K, L, and M electrons for fermium and the results of our Dirac-Fock calculation, taking into account all tractable corrections, leads to agreement within about 20 eV. This shows that the present method of calculation is an adequate description of this problem and that nonlinear electrodynamical effects will not be present in nature or will be smaller than 1% compared to the values recently proposed. It is found that the energies of electronic transitions can now be used to estimate the nuclear radius.

Transitions between quintet states of doubly excited four-electron ions

Following an earlier observation in F VI we identified the line pair 1s2s2p^2 {^5P}-1s2s2p3d {^5P^0} , {^5D^0} for the elements N, O, Mg, and tentatively for A1 and Si in beam-foil spectra. Assignment was established by comparison with Multi-Configuration Dirac-Fock calculations along the isoelectronic sequence. Using this method we also identified some quartet lines of lithium-like ions with Z > 10.

Realistic many electron coupled channel calculations in heavy ion scattering

The time dependent Dirac equation which describes a heavy ion-atom collision system is solved via a set of coupled channel equations with energy eigenvalues and matrix elements which are given by a selfconsistent field many electron calculation. After a brief discussion of the theoretical approximations and the connection of the many particle with the one particle interpretation we discuss first results for the systems F{^8+} - Ne and F{^6+} - Ne. The resulting P(b) curves for the creation of a Ne K-hole are in good agreement with the experimental results.

Many electron coupled channel calculations for the system F{^8+} - Ne

To describe the time dependence of an atomic collision system the Dirac equation usually is rewritten in a coupled channel equation. We first discuss part of the approximation used in this approach and the connection of the many particle with the one particle interpretation. The coupled channel equations are solved for the system F{^8+} - Ne using static selfconsistent many electron Dirac-Fock-Slater wavefunctions as basis. The resulting P(b) curves for the creation of a Ne K-hole are in reasonable agreement with the experimental results.

Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6

Non-relativistic Hartree-Fock-Slater and relativistic Dirac-Slater self-consistent orbital models are applied for the analysis of the electronic structure of the chalcogen hexafluorides: SF_6, SeF_6, TeF_6 and PoF_6. The molecular eigenfunctions and eigenvalues are generated using the discrete variational method (DVM) with numerical basis functions. The results obtained for SF_6 are compared with other ab initio calculations. Information about relativistic level shifts and spin-orbit splitting has been obtained by comparison between the non-relativistic and relativistic results.

The problem of noncharacteristic quasimolecular X-rays in heavy ion collision

Quasi-molecular X-rays observed in heavy ion collisions are interpreted within a relativistic calculation of correlation diagrams using the Dirac-Slater model. A semiquantitative description of noncharacteristic M X rays is given for the system Au-I.

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.

Relativistic LCAO with Minimax Principle and New Balanced Basis Sets

Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major means for good projection power against the negative continuum. The minimax two-component spinor linear combination of atomic orbitals (LCAO) is applied in the present work for both light and super-heavy one-electron systems, providing good approximations in the whole energy spectrum, being close to the benchmark minimax finite element method (FEM) values and without spurious and contaminated states, in contrast to the presence of these artifacts in the traditional four-component spinor LCAO. The variational stability assures that minimax LCAO is bounded from below. New balanced basis sets, kinetic and potential defect balanced (TVDB), following the minimax idea, are applied with the Dirac Hamiltonian. Its performance in the same super-heavy one-electron quasi-molecules shows also very good projection capability against variational collapse, as the minimax LCAO is taken as the best projection to compare with. The TVDB method has twice as many basis coefficients as four-component spinor LCAO, which becomes now linear and overcomes the disadvantage of great time-consumption in the minimax method. The calculation with both the TVDB method and the traditional LCAO method for the dimers with elements in group 11 of the periodic table investigates their difference. New bigger basis sets are constructed than in previous research, achieving high accuracy within the functionals involved. Their difference in total energy is much smaller than the basis incompleteness error, showing that the traditional four-spinor LCAO keeps enough projection power from the numerical atomic orbitals and is suitable in research on relativistic quantum chemistry. In scattering investigations for the same comparison purpose, the failure of the traditional LCAO method of providing a stable spectrum with increasing size of basis sets is contrasted to the TVDB method, which contains no spurious states already without pre-orthogonalization of basis sets. Keeping the same conditions including the accuracy of matrix elements shows that the variational instability prevails over the linear dependence of the basis sets. The success of the TVDB method manifests its capability not only in relativistic quantum chemistry but also for scattering and under the influence of strong external electronic and magnetic fields. The good accuracy in total energy with large basis sets and the good projection property encourage wider research on different molecules, with better functionals, and on small effects.

Functional studies of the deubiquitinating enzymes USP19, USP4 and UCH-L1

El marcaje de proteínas con ubiquitina, conocido como ubiquitinación, cumple diferentes funciones que incluyen la regulación de varios procesos celulares, tales como: la degradación de proteínas por medio del proteosoma, la reparación del ADN, la señalización mediada por receptores de membrana, y la endocitosis, entre otras (1). Las moléculas de ubiquitina pueden ser removidas de sus sustratos gracias a la acción de un gran grupo de proteasas, llamadas enzimas deubiquitinizantes (DUBs) (2). Las DUBs son esenciales para la manutención de la homeostasis de la ubiquitina y para la regulación del estado de ubiquitinación de diferentes sustratos. El gran número y la diversidad de DUBs descritas refleja tanto su especificidad como su utilización para regular un amplio espectro de sustratos y vías celulares. Aunque muchas DUBs han sido estudiadas a profundidad, actualmente se desconocen los sustratos y las funciones biológicas de la mayoría de ellas. En este trabajo se investigaron las funciones de las DUBs: USP19, USP4 y UCH-L1. Utilizando varias técnicas de biología molecular y celular se encontró que: i) USP19 es regulada por las ubiquitin ligasas SIAH1 y SIAH2 ii) USP19 es importante para regular HIF-1α, un factor de transcripción clave en la respuesta celular a hipoxia, iii) USP4 interactúa con el proteosoma, iv) La quimera mCherry-UCH-L1 reproduce parcialmente los fenotipos que nuestro grupo ha descrito previamente al usar otros constructos de la misma enzima, y v) UCH-L1 promueve la internalización de la bacteria Yersinia pseudotuberculosis.

Can you feel the force?

Ofrece información, experiencias, preguntas y respuestas acerca de la física. En primer lugar se presenta una reseña histórica para ayudar a los estudiantes en la comprensión de la materia. En puedes sentir la fuerza, se definen algunos términos y explican las leyes de Newton. En cuál es el problema, explora imanes, y los estados de la materia, y en puede ver la luz analiza la teoría de partículas, el color, rayos electromagnéticos, y la velocidad de la luz. Hay experimentos que ayudan a explicar la materia, fricción, gravedad, la velocidad, la electricidad, la presión del aire y la presión del agua. En la sección quién es quién están los perfiles de 16 científicos, de Aristóteles a Dirac ,y sus descubrimientos. Hay un glosario.

Einstein, una determinada idea sobre la ciencia

T??tulo anterior de la publicaci??n : Bolet??n de la Comisi??n Espa??ola de la UNESCO

Algorisme d'optimització global de les mesures de semblança quàntica molecular

Les Mesures de Semblança Quàntica Molecular (MSQM) requereixen la maximització del solapament de les densitats electròniques de les molècules que es comparen. En aquest treball es presenta un algorisme de maximització de les MSQM, que és global en el límit de densitats electròniques deformades a funcions deltes de Dirac. A partir d'aquest algorisme se'n deriva l'equivalent per a densitats no deformades

IS QFT WITH EXTERNAL BACKGROUNDS A CONSISTENT MODEL?

We discuss consistency of the concept of external background in QFT. Different restrictions on magnitude of magnetic and electric fields are analyzed. The back reaction due to strong electric field is calculated and restrictions on the magnitude and duration of such a field are obtained. The problem of consistency of Dirac equation with a superstrong Coulomb field is discussed.

Pseudoclassical description of scalar particle in non-abelian background and path-integral representations

Path-integral representations for a scalar particle propagator in non-Abelian external backgrounds are derived. To this aim, we generalize the procedure proposed by Gitman and Schvartsman of path-integral construction to any representation of SU(N) given in terms of antisymmetric generators. And for arbitrary representations of SU(N), we present an alternative construction by means of fermionic coherent states. From the path-integral representations we derive pseudoclassical actions for a scalar particle placed in non-Abelian backgrounds. These actions are classically analyzed and then quantized to prove their consistency.