HOW CAN ONE PROBE PODOLSKY ELECTRODYNAMICS?

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Self-assembly of Pd(II) pyrazolyl complexes to 1-D hydrogen-bonded coordination polymers

This work describes the synthesis and characterization of two novel Pd(II) pyrazolyl complexes of the type [PdX2(HdmPz)(2)](n) {X=SCN- (1), N-3(-) (2); HdmPz=3,5-dimethylpyrazole} that self-assemble through N-H...NCS or N-H...NNN hydrogen bonds to yield infinite one-dimensional chains, as confirmed by single crystal X-ray study on 1. The expected solid state polymeric structure for 2 is slowly broken up in CHCl3 Solution, leading to an equilibrium mixture of cis and trans-[Pd(N-3)(2)(HdmPz)(2)] monomers, as demonstrated by time-dependent IR and NMR studies. (C) 2003 Elsevier B.V. B.V. All rights reserved.

Bloch-Kohn and Wannier-Kohn functions in one dimension

Bloch and Wannier functions of the Kohn type for a quite general one-dimensional Hamiltonian with inversion symmetry are studied. Important clarifications on null minigaps and the symmetry of those functions are given, with emphasis on the Kronig-Penney model. The lack of a general selection rule on the miniband index for optical transitions between edge states in semiconductor superlattices is discussed. A direct method for the calculation of Wannier-Kohn functions is presented.

A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(0H)(2)(-) with H2O and O-2

The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO3-, NbO5-, and NbO2(OH)(2)(-) with H2O and O-2 have been investigated by means of DFT calculations at the B3LYP level. An analysis of the results points out that the most favorable reactive channel comprises s-NbO3- reacting with H2O to give an ion-molecule complex s-NbO3(H2O)without a barrier. From this minima, an intramolecular hydrogen transfer takes place between the incoming water molecule and an oxygen atom of the NbO3- fragment to render the most stable minimum, s-NbO2(OH)(2)(-). This oxyhydroxide system reacts with O-2 along a barrierless process to obtain the triplet t-NbO4(OH)(2)(-)-A intermediate, and the crossing point, CP1, between s and t electronic states has been characterized. The next step is the hydrogen-transfer process between the oxygen atom of a hydroxyl group and the one adjacent oxygen atom to render a minimum with the two OH groups near each other, t-NbO4(OH)(2)(-)-B. From this point, the last hydrogen migration takes place, to obtain the product complex, t-NbO5(H2O)(-), that can be connected with the singlet separated products, s-NbO5- and H2O. Therefore, a second crossing point, CP2, has been localized. The nature of the chemical bonding of the key minima (NbO3-, NbO2(OH)(2)(-), NbO4(OH)(2)(-)-B, and NbO5-) in both electronic states of the reaction and an interaction with O-2 has been studied by topological analysis of Becke-Edgecombe electron-localization function (ELF) and atoms-in-molecules (AIM) methodology. The niobium-oxygen interactions are characterized as unshared-electron (ionic) interactions and some oxygen-oxygen interactions as protocovalent bonds.

Dissipative dynamics of matter-wave solitons in a nonlinear optical lattice

Dynamics and stability of solitons in two-dimensional (2D) Bose-Einstein condensates (BEC), with one-dimensional (1D) conservative plus dissipative nonlinear optical lattices, are investigated. In the case of focusing media (with attractive atomic systems), the collapse of the wave packet is arrested by the dissipative periodic nonlinearity. The adiabatic variation of the background scattering length leads to metastable matter-wave solitons. When the atom feeding mechanism is used, a dissipative soliton can exist in focusing 2D media with 1D periodic nonlinearity. In the defocusing media (repulsive BEC case) with harmonic trap in one direction and nonlinear optical lattice in the other direction, the stable soliton can exist. Variational approach simulations are confirmed by full numerical results for the 2D Gross-Pitaevskii equation.

Energy-dependent point interactions in one dimension

We consider a new type of point interaction in one-dimensional quantum mechanics. It is characterized by a boundary condition at the origin that involves the second and/or higher order derivatives of the wavefunction. The interaction is effectively energy dependent. It leads to a unitary S-matrix for the transmission-reflection problem. The energy dependence of the interaction can be chosen such that any given unitary S-matrix (or the transmission and reflection coefficients) can be reproduced at all energies. Generalization of the results to coupled-channel cases is discussed.

Effect of electron exchange in positronium-hydrogen scattering

The elastic and inelastic scattering of ortho-positronium (Ps) by the hydrogen atom have been investigated using a three-Ps-state close-coupling approximation. The higher (n greater than or equal to 3) excitations and ionization of the Ps atom are treated within the framework of the Born approximation. In both cases the effect of electron exchange has been included by a parameter-free nonlocal model potential derived from an antisymmetrization of the wavefunction followed by the removal of nonorthogonality. Calculations are reported of scattering lengths,phase shifts, and of elastic, Ps excitation, and total cross sections. The trend of present target elastic total cross section agrees qualitatively with available experimental results on Ps-impact scattering.

Miscibility in a degenerate fermionic mixture induced by linear coupling

We consider a one-dimensional mean-field-hydrodynamic model of a two-component degenerate Fermi gas in an external trap, each component representing a spin state of the same atom. We demonstrate that the interconversion between them (linear coupling), imposed by a resonant electromagnetic wave, transforms the immiscible binary gas into a miscible state, if the coupling constant, kappa, exceeds a critical value, kappa(cr). The effect is predicted in a variational approximation, and confirmed by numerical solutions. Unlike the recently studied model of a binary Bose-Einsten condensate with the linear coupling, the components in the immiscible phase of the binary fermion mixture never fill two separated domains with a wall between them, but rather form antilocked (pi-phase-shifted) density waves. Another difference from the bosonic mixture is spontaneous breaking of symmetry between the two components in terms of the numbers of atoms in them, N(1) and N(2). The latter effect is characterized by the parameter nu equivalent to(N(1)-N(2))/(N(1)+N(2)) (only N(1)+N(2) is a conserved quantity), the onset of miscibility at kappa >=kappa(cr) meaning a transition to nu equivalent to 0. At kappa

Gap solitons in a dipolar Bose-Einstein condensate on a three-dimensional optical lattice

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Dipolar Bose-Einstein condensate soliton on a two-dimensional optical lattice

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Evolutions of matter-wave bright soliton with spatially modulated nonlinearity

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

High precision calculation of multipolar dynamic polarizabilities and two- and three-body dispersion coefficients of atomic hydrogen

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Self-assembly of organometallic Pd(II) complexes via CH3 center dot center dot center dot pi interactions: the first example of a cyclopalladated compound with herringbone stacking pattern

Two binuclear cyclometallated compounds [Pd(C-2,N-dmba)(mu-N-3)](2) (1) and [Pd-2(C-2,N-dmba)(2)(mu-N-3)(mu-Cl)] (2) (dmba = N,N-dimethylbenzylarnine) have been synthesized and characterized by elemental 3 analysis, IR and NMR spectroscopies and single crystal X-ray diffraction crystallography. The ability of CH3 groups to form C(sp(3))-H...pi hydrogen bonds with phenyl rings is responsible for the molecular self-assembly within the crystals of 1 and 2. Compound 1 crystallizes as one-dimensional supramolecular chains whereas the crystal packing of 2 consists of a herringbone of sandwiches composed by two inversely related [Pd-2(C-2,N-dmba)(2)(mu-N-3)(mu-Cl)] molecules. (c) 2007 Elsevier B.V. All rights reserved.

SURFACE PERTURBATIONS OF A SHALLOW VISCOUS-FLUID HEATED FROM BELOW AND THE (2+1)-DIMENSIONAL BURGERS-EQUATION

The (2 + 1)-dimensional Burgers equation is obtained as the equation of motion governing the surface perturbations of a shallow viscous fluid heated from below, provided the Rayleigh number of the system satisfies the condition R not-equal 30. A solution to this equation is explicitly exhibited and it is argued that it describes the nonlinear evolution of a nearly one-dimensional kink.

Self-bound droplet of Bose and Fermi atoms in one dimension: Collective properties in mean-field and Tonks-Girardeau regimes

We investigate a dilute mixture of bosons and spin-polarized fermions in one dimension. With an attractive Bose-Fermi scattering length the ground state is a self-bound droplet, i.e., a Bose-Fermi bright soliton where the Bose and Fermi clouds are superimposed. We find that the quantum fluctuations stabilize the Bose-Fermi soliton such that the one-dimensional bright soliton exists for any finite attractive Bose-Fermi scattering length. We study density profile and collective excitations of the atomic bright soliton showing that they depend on the bosonic regime involved: mean-field or Tonks-Girardeau.