Related papers: Multi-reference quantum chemistry protocol for sim…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This…
The emission of Auger electrons from the K-, L- and M-sheels of two configurations of copper atoms is investigated in detail within the frame work of the momentum average technique. Ab initio calculations for the bound state wavefunctions…
Auger electrons emitted after nuclear decay have potential application in targeted cancer therapy. For this purpose it is important to know the Auger electron yield per nuclear decay. In this work we measure the ratio of the number of…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line…
Bifurcations of classical orbits introduce divergences into semiclassical spectra which have to be smoothed with the help of uniform approximations. We develop a technique to extract individual energy levels from semiclassical spectra…
Absorbing boundary condition approach to nuclear breakup reactions is investigated. A key ingredient of the method is an absorbing potential outside the physical area, which simulates the outgoing boundary condition for scattered waves.…
We develop and implement a Gaussian approach to calculate partial cross-sections and asymmetry parameters for molecular photoionization. Optimal sets of complex Gaussian-type orbitals (cGTOs) are first obtained by non-linear optimization,…
A unitary model describing the electronic transitions in an atom subject to a strong high frequency laser pulse is proposed. The model fully accounts for the initial state coupling with the continuum spectrum. Continuum-continuum as well as…
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…
The three-body dissociation dynamics of the dicationic camphor molecule (C$_{10}$H$_{16}$O$^{2+}$) resulting from Auger decay are investigated using soft X-ray synchrotron radiation. A photoelectron-photoion-photoion coincidence (PEPIPICO)…
In the field of chemistry, where nuclear motion has traditionally been a focal point, we now explore the ultra-rapid electronic motion spanning attoseconds to femtoseconds, demonstrating that it is equally integral and relevant to the…
We report on electron removal calculations for 2.81 keV/amu Li$^{3+}$ and O$^{3+}$ ion collisions with neon dimers. The target is described as two independent neon atoms fixed at the dimer's equilibrium bond length, whose electrons are…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
A quantitative understanding of the weak nuclear response is a prerequisite for the analyses of neutrino experiments such as K2K and MiniBOONE, which measure energy and angle of the muons produced in neutrino-nucleus interactions in the…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
Electron and energy transfer processes between an atom or molecule and a surface are extremely important for many applications in physics and chemistry. Therefore a profound understanding of these processes is essential in order to analyze…
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of…