Two-photon Double Ionization of H2_2 in Intense Femtosecond Laser Pulses

Triple-differential cross sections for two-photon double ionization of molecular hydrogen are presented for a central photon energy of 30 eV. The calculations are based on a fully {\it ab initio}, nonperturbative, approach to the time-dependent Schroedinger equation in prolate spheroidal coordinates, discretized by a finite-element discrete-variable-representation. The wave function is propagated in time for a few femtoseconds using the short, iterative Lanczos method to study the correlated response of the two photoelectrons to short, intense laser radiation. The current results often lie in between those of Colgan {\it et al} [J. Phys. B {\bf 41} (2008) 121002] and Morales {\it et al} [J. Phys. B {\bf 41} (2009) 134013]. However, we argue that these individual predictions should not be compared directly to each other, but preferably to experimental data generated under well-defined conditions.Comment: 4 pages, 4 figure

Effect of electron correlation on high-order-harmonic generation of helium atoms in intense laser fields: Time-dependent generalized pseudospectral approach in hyperspherical coordinates

This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.73.023403.We present a time-dependent generalized pseudospectral (TDGPS) approach in hyperspherical coordinates for fully ab initio nonperturbative treatment of multiphoton dynamics of atomic systems in intense laser fields. The procedure is applied to the investigation of high-order-harmonic generation (HHG) of helium atoms in ultrashort laser pulses at a KrF wavelength of 248.6nm. The six-dimensional coupled hyperspherical-adiabatic-channel equations are discretized and solved efficiently and accurately by means of the TDGPS method. The effects of electron correlation and doubly excited states on HHG are explored in detail. A HHG peak with Fano line profile is identified which can be attributed to a broad resonance of doubly excited states. Comparison of the HHG spectra of the ab initio two-electron and the single-active-electron model calculations is also presented

Complete break-up of the helium atom by proton and antiproton impact

We present a fully {\it ab initio}, non-perturbative, time-dependent approach to describe single and double ionization of helium by proton and antiproton impact. A flexible and accurate finite-element discrete-variable-representation is applied to discretize the problem on the radial grid in spherical coordinates. Good agreement with the most recent experimental data for absolute angle-integrated cross sections is obtained over a wide range of incident projectile energies between 3 keV and 6 MeV. Furthermore, angle-differential cross sections for two-electron ejection are predicted for a proton impact energy of 6 MeV. Finally, the time evaluation of the ionization process is portrayed by displaying the electron density as a function of the projectile location.Comment: 4 pages, 4 figure

Breakup of the aligned H2_2 molecule by xuv laser pulses: A time-dependent treatment in prolate spheroidal coordinates

We have carried out calculations of the triple-differential cross section for one-photon double ionization of molecular hydrogen for a central photon energy of $75$~eV, using a fully {\it ab initio}, nonperturbative approach to solve the time-dependent \Schro equation in prolate spheroidal coordinates. The spatial coordinates $\xi$ and $\eta$ are discretized in a finite-element discrete-variable representation. The wave packet of the laser-driven two-electron system is propagated in time through an effective short iterative Lanczos method to simulate the double ionization of the hydrogen molecule. For both symmetric and asymmetric energy sharing, the present results agree to a satisfactory level with most earlier predictions for the absolute magnitude and the shape of the angular distributions. A notable exception, however, concerns the predictions of the recent time-independent calculations based on the exterior complex scaling method in prolate spheroidal coordinates [Phys.~Rev.~A~{\bf 82}, 023423 (2010)]. Extensive tests of the numerical implementation were performed, including the effect of truncating the Neumann expansion for the dielectronic interaction on the description of the initial bound state and the predicted cross sections. We observe that the dominant escape mode of the two photoelectrons dramatically depends upon the energy sharing. In the parallel geometry, when the ejected electrons are collected along the direction of the laser polarization axis, back-to-back escape is the dominant channel for strongly asymmetric energy sharing, while it is completely forbidden if the two electrons share the excess energy equally.Comment: 17 pages, 9 figure

Ionization and Ionization-Excitation of Helium to the n=1-4 States of He⁺ by Electron Impact

We present experimental and theoretical results for the electron-impact-induced ionization of ground-state helium atoms. Using a high-sensitivity toroidal electron spectrometer, we measured cross-section ratios for transitions leading to the first three excited states of the residual helium ion relative to the transition leaving the ion in the ground state. Measurements were performed for both symmetric- and asymmetric-energy-sharing kinematics. By presenting results as a ratio, a direct comparison can be made between theoretical and experimental predictions without recourse to normalization. The experimental data are compared to theoretical predictions employing various first-order models and a second-order hybrid distorted-wave + convergent R matrix with pseudostates (close-coupling) approach. All the first-order models fail in predicting even the approximate size of the cross-section ratios. The second-order calculations are found to describe the experimental data for asymmetric-energy-sharing with reasonable fidelity, although significant disparities are evident for the symmetric-energy-sharing cases. These comparisons demonstrate the need for further theoretical developments, in which all four charged particles are treated on an equal footing

Thermodynamics of Nanobody Binding to Lactose Permease

Camelid nanobodies (Nbs) raised against the outward-facing conformer of a double-Trp mutant of the lactose permease of Escherichia coli (LacY) stabilize the permease in outward-facing conformations. Isothermal titration calorimetry is applied herein to dissect the binding thermodynamics of two Nbs, one that markedly improves access to the sugar-binding site and another that dramatically increases the affinity for galactoside. The findings presented here show that both enthalpy and entropy contribute favorably to binding of the Nbs to wild-type (WT) LacY and that binding of Nb to double-Trp mutant G46W/G262W is driven by a greater enthalpy at an entropic penalty. Thermodynamic analyses support the interpretation that WT LacY is stabilized in outward-facing conformations like the double-Trp mutant with closure of the water-filled cytoplasmic cavity through conformational selection. The LacY conformational transition required for ligand binding is reflected by a favorable entropy increase. Molecular dynamics simulations further suggest that the entropy increase likely stems from release of immobilized water molecules primarily from the cytoplasmic cavity upon closure

Kctd9 Deficiency Impairs Natural Killer Cell Development and Effector Function

We previously showed that potassium channel tetramerization domain containing 9 (KCTD9) is aberrantly expressed in natural killer (NK) cells in patients with hepatitis B virus-associated acute-on-chronic liver failure and mice with experimental fulminant hepatitis. However, the mechanism underlying the regulation of NK cell function and fulminant hepatitis progression by KCTD9 is unknown. Here, we investigated the role of Kctd9 in regulation of early development, maturation, and function of NK cells using Kctd9-knockout mice. Compared to wild-type mice, Kctd9-deficient mice exhibited impaired NK cell lineage commitment, as evidenced by selective reduction in the refined NK progenitors, and incomplete NK cell maturation, as manifested by a higher proportion of CD11b− NK cells and a lower percentage of CD11b+ NK cells with high proliferative potential. Moreover, Kctd9-depleted NK cells displayed insufficient IFN-γ production, degranulation, and granzyme B production in response to cytokine stimulation, and attenuated cytotoxicity to tumor cells in vitro. The defect in NK cells was further supported by ameliorated liver damage and improved survival in Kctd9-deficient mice following murine hepatitis virus strain-3 (MHV-3) infection, which otherwise leads to immune-mediated fulminant hepatitis, a phenotype homologous to that caused by NK cell depletion in wild-type mice. Further investigation to identify the underlying mechanism revealed that Kctd9 deficiency hindered the expression of transcription factors, including Ets1, Nfil3, Eomes, and Id2 in NK cells. Collectively, our data reveal that Kctd9 acts as a novel regulator for NK cell commitment, maturation, and effector function