A5042668577- Advanced Chemical Physics Studies
- Laser-Matter Interactions and Applications
- Mass Spectrometry Techniques and Applications
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- Atomic and Molecular Physics
- Spectroscopy and Laser Applications
- Lipid Membrane Structure and Behavior
- Atomic and Subatomic Physics Research
- Electronic and Structural Properties of Oxides
- Diamond and Carbon-based Materials Research
- Photodynamic Therapy Research Studies
- X-ray Spectroscopy and Fluorescence Analysis
- Island Studies and Pacific Affairs
- Employee Welfare and Language Studies
- Protein Structure and Dynamics
- Electron and X-Ray Spectroscopy Techniques
- Caribbean history, culture, and politics
- Photoacoustic and Ultrasonic Imaging
- Laser-induced spectroscopy and plasma
Universidad Autónoma de Madrid
2015-2020
MODUL University Dubai
2019
Center for Free-Electron Laser Science
2014
Universität Hamburg
2014
The theoretical description of observables in attosecond pump-probe experiments requires a good representation the system's ionization continuum. For polyelectronic molecules, however, this is still challenge, due to complicated short-range structure correlated electronic wave functions. Whereas quantum chemistry packages (QCP) implementing sophisticated methods compute bound molecular states are well-established, comparable tools for continuum not widely available yet. To tackle problem, we...
Molecular nitrogen plays a role in the assembly of prebiotic molecules, and it protects humans from Sun's extreme ultraviolet radiation. Researchers investigate, for first time, ultrafast molecular dynamics as disassociates.
Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond experiments have recently provided the first quantitative determination lowest members well-known Hopfield series resonances in N2. In this work, we used developed XCHEM to study photoionization N2 molecule vicinity these resonances. The allows us describe electron correlation molecular electronic continuum at...
We have determined spectral phases of Ne autoionizing states from extreme ultraviolet and midinfrared attosecond interferometric measurements ab initio full-electron time-dependent theoretical calculations in an energy interval where several these are coherently populated. The retrieved exhibit a complex behavior as function photon energy, which is the consequence interference between paths involving various resonances. In spite this complexity, we show that for individual resonances can...
The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes atoms and molecules. This should allow one electron correlation the continuum at same level of accuracy as do for bound states. Here we have applied this method study multichannel photoionization Ne vicinity autoionizing states lying between $2{s}^{2}2{p}^{5}$ $2s2{p}^{6}$ ionization thresholds. calculated total cross sections are very...
We present an in-depth theoretical study of ${\mathrm{N}}_{2}$ photoionization in the region between second (${}^{2}{\mathrm{\ensuremath{\Pi}}}_{u}$) and third (${}^{2}{\mathrm{\ensuremath{\Sigma}}}_{u}^{+}$) ionization thresholds. In this region, electronic continuum includes Hopfield series autoionizing states, corresponding to excitations $ns{\ensuremath{\sigma}}_{d}$, $nd{\ensuremath{\sigma}}_{d}$, $nd{\ensuremath{\pi}}_{g}$ molecular orbitals. Calculations have been performed by using...
We present a detailed theoretical study of valence-shell photoionization the oxygen molecule by using recently proposed XCHEM method. This method makes use hybrid Gaussian and B-spline basis in framework close-coupling approach to describe electron correlation molecular electronic continuum at level comparable that provided multi-reference configuration interaction methods bound state calculations. The computed total partial cross sections are presented discussed, with emphasis on series...
An interface between quantum chemistry electronic structure and scattering theory was developed for representing the ionization of molecules. This description is achieved by creating a mix Gaussian B-spline functions (GABS) ejected electron standard multiconfigurational methodology remaining bounded ones
To study the photoionization of polyelectronic systems by attosecond pulses, we take advantage existing quantum chemistry packages for description correlated electronic states, and hybrid Gaussian- B-splines basis representation continuum orbitals. In our approach, a short-range region, which can host all interacting electrons is described commercial packages, matched to long-range region describes single-ionization states in terms close-coupling expansion. We validate this approach showing...
Synopsis The spectral phase of the autoionising neon continuum has been probed via interferometric pump-probe measurements as well ab initio, full-electron, time-dependent, theoretical calculations in energy intervals containing several auto-ionising. Theory and experiment are excellent agreement. Despite complex energy-dependence phase, a very simple model used to disentangle contribution by different resonances. This work extends applicability reconstruction methods multi-resonance regions...
We wish to understand the processes underlying ionization dynamics of N2 as experimentally induced and studied by recording kinetic energy release (KER) in a XUV-pump/IR-probe setup. To this end theoretical model was developed describing process using Dyson Orbitals and, subsequently, dissociation large set diabatic potential surfaces (PES) on which propagate. From said PES, small subset is extracted allowing for identification one two photon chiefly responsible observed features.
Synopsis UV-pump / UV-probe photoelectron spectra of N 2 are theoretically evaluated by solving the time-dependent Schrödinger equation in a basis all-electron bound and continuum eigenstates provided XChem code.
Synopsis In recent years, the XCHEM methodology has been successfully applied to describe photoionization of many-electron atoms and diatomic molecules. this communication we present first application medium-sized halomethanes pyrazine.
We describe the creation of a new Atomic and Molecular Physics science gateway (AMPGateway). The is designed to bring together subset AMP community work collectively make their codes available easier use by partners as well others. By necessity, project such this requires developers on issues portability, documentation, ease input, making sure can run variety architectures. Here we outline our efforts build future directions.