Disentangling Spectral Phases of Interfering Autoionizing States from Attosecond Interferometric Measurements.

We have determined spectral phases of Ne autoionizing states from extreme ultraviolet and midinfrared attosecond interferometric measurements and ab initio full-electron time-dependent theoretical calculations in an energy interval where several of these states are coherently populated. The retrieved phases exhibit a complex behavior as a function of photon energy, which is the consequence of the interference between paths involving various resonances. In spite of this complexity, we show that phases for individual resonances can still be obtained from experiment by using an extension of the Fano model of atomic resonances.

Resonant photoionization of O up to the fourth ionization threshold.

We present a detailed theoretical study of valence-shell photoionization of the oxygen molecule by using the recently proposed XCHEM method. This method makes use of a hybrid Gaussian and B-spline basis in the framework of a close-coupling approach to describe electron correlation in the molecular electronic continuum at a level comparable to that provided by multi-reference configuration interaction methods in bound state calculations. The computed total and partial photoionization cross sections are presented and discussed, with emphasis on the series of autoionizing resonances that appear between the first and the fourth ionization thresholds, i.

Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N in the Vicinity of the Hopfield Series of Autoionizing States.

Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond time-resolved experiments have recently provided the first quantitative determination of autoionization lifetimes of the lowest members of the well-known Hopfield series of resonances in N. In this work, we have used the recently developed XCHEM approach to study photoionization of the N molecule in the vicinity of these resonances.

Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems.

The theoretical description of observables in attosecond pump-probe experiments requires a good representation of the system's ionization continuum. For polyelectronic molecules, however, this is still a challenge, due to the complicated short-range structure of correlated electronic wave functions. Whereas quantum chemistry packages (QCP) implementing sophisticated methods to compute bound electronic molecular states are well-established, comparable tools for the continuum are not widely available yet.

Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography.

Lipidic cubic phase (LCP) crystallization has proven successful for high-resolution structure determination of challenging membrane proteins. Here we present a technique for extruding gel-like LCP with embedded membrane protein microcrystals, providing a continuously renewed source of material for serial femtosecond crystallography. Data collected from sub-10-μm-sized crystals produced with less than 0.