Convergent variational calculation of positronium-hydrogen-atom scattering lengths

We present a convergent variational basis-set calculational scheme for elastic scattering of the positronium atom by the hydrogen atom in S wave. Highly correlated trial functions with appropriate symmetry are needed to achieve convergence. We report convergent results for scattering lengths in atomic units for both singlet (= 3.49 +/-0.20) and triplet (= 2.46 +/-0.10) states.

Differential and partial cross sections of elastic and inelastic positronium-helium-atom scattering

Scattering of positronium (Ps) by a helium atom has been investigated in a three-Ps-state coupled-channel model including Ps(1s,2s,2p) states using a recently proposed time-reversal-symmetric regularized electron-exchange model potential. Specifically, we report results of differential cross sections for elastic scattering and target-elastic Ps excitations. We also present results for total and different partial cross sections and compare them with experiment and other calculations.

Dressed-state approach to a simple radiating atom

We consider a system consisting of an atom in the dipole approximation, coupled to the electromagnetic field. Using recently introduced renormalized coordinates and dressed states, we give a non-perturbative solution to the atom radiation process. From this formalism a non-exponential decay law naturally emerges. However, at least for low frequencies and weak coupling, there is only a very small, practically non-detectable, deviation from a purely exponential decay, in agreement with all previous results in the literature. (c) 2005 Elsevier B.V. All rights reserved.

Cold-atom systems and the scaling limit

With perspective to applications of cold-atom systems, some aspects of few-body physics at very low energies will be reviewed. By exploring the possibilities of varying the two-body interaction via the Feshbach resonance mechanism, some recent results are reported for condensed systems in optical lattices.

Bound states of the barium atom by the hyperspherical approach

We present a nonadiabatic hyperspherical calculation of the highly excited and low lying doubly excited states of the barium atom using effective potentials for the two optically active electrons' interactions. Within the hyperspherical adiabatic approach the investigation of the spectra is performed with potential curves and nonadiabatic couplings of a unique radial variable, which allows clear identification of the states. The convergence of energy is obtained within well established bound limits, and the precision is comparable to accurate configuration interaction calculations. A very good agreement with experimental results is obtained with only few nonadiabatic couplings. (C) 2004 American Institute of Physics.

Multipolar polarizabilities of the sodium atom by a variationally stable procedure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

THE EFFECT OF POSITRONIUM FORMATION IN POSITRON ALKALI-ATOM SCATTERING

We study e+-Na, e+-K, and e+-Rb scattering using the close coupling approach in the static and coupled static expansion schemes. We calculate partial wave elastic scattering phase shifts and total elastic and Ps formation cross sections up to an incident positron energy of 100 eV. The effect of the positronium formation channel on the elastic channel is found to be strong in all cases up to an incident positron energy of 10 eV. We also make an estimate of the total cross section which exhibits a minimum as a function of energy at low energies.

Nonadiabatic calculations of the oscillator strengths for the helium atom in the hyperspherical adiabatic approach

Energies and wavefunctions are calculated for the bound states of the helium atom in the hyperspherical adiabatic approach by the full inclusion of nonadiabatic couplings. We show that the use of appropriate asymptotic radial boundary conditions not only allows the efficient calculation of energies accurate up to a few ppm for the ground state but also gives increasingly precise results for high-lying excited states with a unique set of equations. The accuracy of the wavefunctions is demonstrated by the calculation of oscillator strengths in the length form for transitions between stares ii S-1(e) and (n + 1) P-1(0) up to n = 29, in agreement with variational calculations.

Quenching of para-H-2 with an ultracold antihydrogen atom (H)over-bar(1s)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Highly excited states for the helium atom in the hyperspherical adiabatic approach

The hyperspherical adiabatic approach is used to obtain the highly excited series 1sns 1S e and 1s(n + 1)p 1P o of the helium atom. The introduction of appropriate asymptotic conditions at large values of the hyperspherical radius results in a stable algorithm that allows the calculation of the full atomic spectrum with precision of a few parts per million. Comparison with the variational calculations available in the literature shows that the accuracy of the results improves with increasing principal quantum number. We present the energies up to n = 31 which is the typical value used in multiphoton excitation experiments.

S-, P-, and D-wave resonances in positronium-lithium-atom scattering

We investigate ortho-positronium-lithium-atom (Ps-Li) scattering using static-exchange and three-Ps-state coupled-channel calculations. The present three-PS-state scheme, while closely agreeing with the resonance and binding energies in the Ps-H system, predicts S-, P-, and D-wave resonances at 4.25 eV, 4.9 eV, and, 5.25 eV. respectively, in the electronic spin-singlet channel of Ps-Li scattering. The present calculation also yields a Ps-Li binding in this attractive singlet channel with an approximate binding energy of 0.218 eV, which is in adherence with the recent findings of a chemically stable PsLi system using stocastic variational and quantum Monte Carlo calculations. We further report elastic, Ps(2s)-, and Ps(2p)-excitation cross sections at low to medium energies (0.068-30 eV).

Low-energy correlations in the positronium-hydrogen-atom system

Employing a nonlocal model potential for electron exchange we study positronium-hydrogen-atom (Ps-H) scattering using a five-state coupled-channel model allowing for Ps(2s,2p)H(1s) and Ps(1s)H(2s,2p) excitations. We find remarkable correlations among S-wave Ps-H binding energy, scattering length, effective range, and resonance energy in the electronic singlet state. Using these correlations we predict fairly accurate values of singlet Ps-H scattering length (3.50a0) and effective range (1.65a0).

Variational calculation of positronium-helium-atom scattering length

A basis-set calculation scheme for S-waves Ps-He elastic scattering below the lowest inelastic threshold was formulated using a variational expression for the transition matrix. The scheme was illustrated numerically by calculating the scattering length in the electronic doublet state: a=1.0±0.1 a.u.

Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations

Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of chimeric enzymes as well as for inferring the functional practicability before experimental validation. This study describes the computational design of a bifunctional xylanase-lichenase chimera (XylLich) using the xynA and bglS genes from Bacillus subtilis. In silico analysis of the average solvent accessible surface area (SAS) and the root mean square fluctuation (RMSF) predicted a fully functional chimera, with minor fluctuations and variations along the polypeptide chains. Afterwards, the chimeric enzyme was built by fusing the xynA and bglS genes. XylLich was evaluated through small-angle X-ray scattering (SAXS) experiments, resulting in scattering curves with a very accurate fit to the theoretical protein model. The chimera preserved the biochemical characteristics of the parental enzymes, with the exception of a slight variation in the temperature of operation and the catalytic efficiency (k cat/Km). The absence of substantial shifts in the catalytic mode of operation was also verified. Furthermore, the production of chimeric enzymes could be more profitable than producing a single enzyme separately, based on comparing the recombinant protein production yield and the hydrolytic activity achieved for XylLich with that of the parental enzymes. © 2013 Elsevier B.V. All rights reserved.