Dielectronic recombination of ground-state and metastable Li+ ions

Dielectronic recombination has been investigated for Delta n = 1 resonances of ground-state Li+(1s(2)) and for Delta n = 0 resonances of metastable Li (+) (1s2s S-3). The ground-state spectrum shows three prominent transitions between 53 and 64 eV, while the metastable spectrum exhibits many transitions with energies

Partial and total multiphoton detachment rates for H- in a perturbative B-spline-based approach

An ab initio approach has been applied to study multiphoton detachment rates for the negative hydrogen ion in the lowest nonvanishing order of perturbation theory. The approach is based on the use of B splines allowing an accurate treatment of the electronic repulsion. Total detachment rates have been determined for two- to six-photon processes as well as partial rates for detachment into the different final symmetries. It is shown that B-spline expansions can yield accurate continuum and bound-state wave functions in a very simple manner. The calculated total rates for two- and three-photon detachment are in good agreement with other perturbative calculations. For more than three-photon detachment little information has been available before now. While the total cross sections show little structure, a fair amount of structure is predicted in the partial cross sections. In the two-photon process, it is shown that the detached electrons mainly have s character. For four- and six-photon processes, the contribution from the d channel is the most important. For three- and five-photon processes p electrons dominate the electron emission spectrum. Detachment rates for s and p electrons show minima as a function of photon energy. © 1994 The American Physical Society.

Low-energy behavior of strongly interacting bosons on a flat-band lattice above the critical filling factor

Bosons interacting repulsively on a lattice with a flat lowest band energy dispersion may, at sufficiently small filling factors, enter into a Wigner-crystal-like phase. This phase is a consequence of the dispersionless nature of the system, which in turn implies the occurrence of single-particle localized eigenstates. We investigate one of these systems-the sawtooth lattice-filled with strongly repulsive bosons at filling factors infinitesimally above the critical point where the crystal phase is no longer the ground state. We find, in the hard-core limit, that the crystal retains its structure in all but one of its cells, where it is broken. The broken cell corresponds to an exotic kind of repulsively bound state, which becomes delocalized. We investigate the excitation spectrum of the system analytically and find that the bound state behaves as a single particle hopping on an effective lattice with reduced periodicity, and is therefore gapless. Thus, the addition of a single particle to a flat-band system at critical filling is found to be enough to make kinetic behavior manifest.

Positronium scattering by atomic hydrogen with inclusion of target excitation channels

Calculations are reported for positronium (Ps) scattering by atomic hydrogen (H) in the energy range 0-6.5 eV in a coupled- pseudostate approximation in which excitation and ionization channels of both the Ps and the H are taken into account. The approximation contains an accurate representation of the van der Waals coefficient. Results are presented for phase shifts, scattering lengths, effective ranges, and various cross sections including partial wave, total, and ortho-para conversion cross sections. An analysis of the possible spin transitions is provided and the energy of the positronium hydride (PsH) bound state is determined. Substantial differences are found from earlier work within the frozen target approximation, now clearly confirming the importance of target excitation channels. Good agreement is obtained with recent calculations of S-wave phase shifts and scattering lengths using the stabilization method. Convergence to the exact binding energy for PsH appears to be slow. Resonances corresponding to unstable states of the positron orbiting H- are seen in the electronic spin singlet partial waves. The importance of the H- formation channel is discussed.

Efficient grid treatment of the ionization dynamics of laser-driven H-2(+)

We implement a parallel, time-dependent hybrid finite-difference Lagrange mesh code to model the electron dynamics of the fixed-nuclei hydrogen molecular ion subjected to intense ultrashort laser Pulses, Ionization rates are calculated and compared with results from a previous finite-difference approach and also with published Floquet results. The sensitivity of the results to the gauge describing the electron-field interaction is studied. Visualizations of the evolving wave packets are also presented in which the formation of a stable bound-state resonance is observed.

Structure and kinetics of phosphonopyruvate hydrolase from Variovorax sp. Pal2: New insight into the divergence of catalysis within the PEP mutase/isocitrate lyase superfamily .

Phosphonopyruvate (P-pyr) hydrolase (PPH), a member of the phosphoenolpyruvate (PEP) mutase/isocitrate lyase (PEPM/ICL) superfamily, hydrolyzes P-pyr and shares the highest sequence identity and functional similarity with PEPM. Recombinant PPH from Variovorax sp. Pal2 was expressed in Escherichia coli and purified to homogeneity. Analytical gel filtration indicated that the protein exists in solution predominantly as a tetramer. The PPH pH rate profile indicates maximal activity over a broad pH range.The steady-state kinetic constants determined for a rapid equilibrium ordered kinetic mechanism with Mg+2 binding first (Kd =140 ± 40 M), are kcat = 105 ± 2 s-1 and P-pyr Km = 5 ± 1 M. PEP (slow substrate kcat = 2 × 10-4 s-1), oxalate, and sulfopyruvate are competitive inhibitors with Ki values of 2.0 ± 0.1 mM, 17 ± 1 M, and 210 ± 10 M, respectively. Three PPH crystal structures have been determined, that of a ligand-free enzyme, the enzyme bound to Mg2+ and oxalate (inhibitor), and the enzyme bound to Mg2+ and P-pyr (substrate). The complex with the inhibitor was obtained by cocrystallization, whereas that with the substrate was obtained by briefly soaking crystals of the ligand-free enzyme with P-pyr prior to flash cooling. The PPH structure resembles that of the other members of the PEPM/ICL superfamily and is most similar to the functionally related enzyme, PEPM. Each monomer of the dimer of dimers exhibits an (/)8 barrel fold with the eighth helix swapped between two molecules of the dimer. Both P-pyr and oxalate are anchored to the active site by Mg2+. The loop capping the active site is disordered in all three structures, in contrast to PEPM, where the equivalent loop adopts an open or disordered conformation in the unbound state but sequesters the inhibitor from solvent in the bound state. Crystal packing may have favored the open conformation of PPH even when the enzyme was cocrystallized with the oxalate inhibitor. Structure alignment of PPH with other superfamily members revealed two pairs of invariant or conservatively replaced residues that anchor the flexible gating loop. The proposed PPH catalytic mechanism is analogous to that of PEPM but includes activation of a water nucleophile with the loop Thr118 residue.

Ultrafast Laser-Driven Excitation Dynamics in Ne: An Ab Initio Time-Dependent R-Matrix Approach

An attosecond pump-probe scheme that combines the use of a free-electron laser pulse with an ultrashort pulse is applied in order to explore the ultrafast excitation dynamics in Ne. We describe the multielectron dynamics using a new nonperturbative time-dependent R-matrix theory. This theory enables the interaction of ultrashort light fields with multielectron atoms and atomic ions to be determined from first principles. By probing the emission of an inner 2s electron from Ne we are also able to study the bound state population dynamics during the free-electron laser pulse.

Application of the zero-range potential model to positron annihilation on molecules

In this paper we use a zero-range potential (ZRP) method to model positron interaction with molecules. This allows us to investigate the e?ect of molecular vibrations on positron–molecule annihilation using the van der Waals dimer Kr2 as an example. We also use the ZRP to explore positron binding to polyatomics and examine the dependence of the binding energy on the size of the molecule for alkanes. We ?nd that a second bound state appears for a molecule with ten carbons, similar to recent experimental evidence for such a state emerging in alkanes with twelve carbons.

Recoil-induced electronic excitation and ionization in one-and two-electron ions

The electronic redistribution of an ion or atom induced by a sudden recoil of the nucleus occurring during the emission or capture of a neutral particle is theoretically investigated. For one-electron systems, analytical expressions are derived for the electronic transition probabilities to bound and continuum states. The quality of a B-spline basis set approach is evaluated from a detailed comparison with the analytical results. This numerical approach is then used Io study the dynamics of two-electron systems (neutral He and Ne ) using correlated wavefunctions for both the target and daughter ions. The total transition probabilities to discrete states, autoionizing states and direct single- and double-ionization probabilities are calculated from the pseudospectra. Sum rules for transition probabilities involving an initial bound state and a complete final series are discussed.

R-matrix-Floquet theory of multiphoton processes:VIII. A linear equations method

A new linear equations method for calculating the R-matrix, which arises in the R-matrix-Floquet theory of multiphoton processes, is introduced. This method replaces the diagonalization of the Floquet Hamiltonian matrix by the solution of a set of linear simultaneous equations which are solved, in the present work, by the conjugate gradient method. This approach uses considerably less computer memory and can be readily ported onto parallel computers. It will thus enable much larger problems of current interest to be treated. This new method is tested by applying it to three-photon ionization of helium at frequencies where double resonances with a bound state and autoionizing states are important. Finally, an alternative linear equations method, which avoids the explicit calculation of the R-matrix by incorporating the boundary conditions directly, is described in an appendix.

Interaction of spatially overlapping standing electromagnetic solitons in plasmas

Numerical investigations on mutual interactions between two spatially overlapping standing electromagnetic solitons in a cold unmagnetized plasma are reported. It is found that an initial state comprising of two overlapping standing solitons evolves into different end states, depending on the amplitudes of the two solitons and the phase difference between them. For small amplitude solitons with zero phase difference, we observe the formation of an oscillating bound state whose period depends on their initial separation. These results suggest the existence of a bound state made of two solitons in the relativistic cold plasma fluid model. (C) 2012 Elsevier B.V. All rights reserved.

How to measure the micromaser spectrum in the trapping state regime

We show how our recently proposed scheme for the measurement of the micromaser linewidth, which relates the phase diffusion dynamics of the cavity field to the population statistics of probe atoms, can be applied in the presence of trapping states, where the phase diffusion approximation does not strictly hold. This should allow the observation of the peculiar linewidth oscillations versus atomic pumping which are expected in this regime, and whose origin lies in the quantum nature of the cavity field.