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.

Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments

A theoretical approach aiming at the prediction of segregation of dopant atoms on nanocrystalline systems is discussed here. It considers the free energy minimization argument in order to provide the most likely dopant distribution as a function of the total doping level. For this, it requires as input (i) a fixed polyhedral geometry with defined facets, and (ii) a set of functions that describe the surface energy as a function of dopant content for different crystallographic planes. Two Sb-doped SnO2 nanocrystalline systems with different morphology and dopant content were selected as a case study, and the calculation of the dopant distributions expected for them is presented in detail. The obtained results were compared to previously reported characterization of this system by a combination of HRTEM and surface energy calculations, and both methods are shown to be equivalent. Considering its application pre-requisites, the present theoretical approach can provide a first estimation of doping atom distribution for a wide range of nanocrystalline systems. We expect that its use will support the reduction of experimental effort for the characterization of doped nanocrystals, and also provide a solution to the characterization of systems where even state-of-art analytical techniques are limited.

Real-time monitoring of ozone in air using substrate-integrated hollow waveguide mid-infrared sensors

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Monitoring of hydrogen sulfide via substrate-integrated hollow waveguide mid-infrared sensors in real-time

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells

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

Optimized design of substrate-integrated hollow waveguides for mid-infrared gas analyzers

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Desenvolvimento de um código computacional para simulação e análise de espectros atômicos

The aim of this work was the development a computer code for simulation and analysis of atomic spectra from databases constructed from the literature. There were created four routines that can be useful for spectroscopic studies in the atomic processes of laser isotope separation. In the first routine, Possible Transitions, the program checks the possible electron transitions from an energy level of the atom present in the database considering the selection rules for an electric dipole transition. The second routine, Locator Transitions, checks the possible electronic transitions within a user-specified spectral region. The routine Spectra Simulator creates simulated spectra using the graphical application gnuplot through lorentzian curve and finally, the routine Electronic Temperature determines the temperature of electronic excitation of the atom, thought the Boltzmann Plot Method. To test the reliability of the program there were obtained experimental emission spectra of a hollow cathode discharge of dysprosium and argon as a buffer gas. The hollow cathode discharge has been subjected to different values of operating currents and pressure of inert gas. The spectra obtained were treated with the assistance of program routines developed (Transition Locator and Spectra Simulator) and temperatures electronic excitation of the atoms of dysprosium in the different discharge conditions were calculated (routine Electronic Temperature). The results showed that the electronic excitation temperature of the neutral dysprosium atoms in the hollow cathode discharge increases with increasing current applied to the cathode and also by increasing the gas pressure buffer. The determination coefficients, R2, obtained by the Electronic Temperature routine using the linear adjust of the Boltzmann Plot Method were greater... (Complete abstract click electronic access below)

Catching the bound states in the continuum of a phantom atom in graphene

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)