Semiclassical model for calculating fully differential ionization cross sections of the H2_2 molecule

Fully differential cross sections are calculated for the ionization of H$_2$ by fast charged projectiles using a semiclassical model developed previously for the ionization of atoms. The method is tested in case of 4 keV electron and 6 MeV proton projectiles. The obtained results show good agreement with the available experimental data. Interference effects due to the two-center character of the target are also observed and analyzed.Comment: 11 pages, 4 figure

A novel method for unambiguous ion identification in mixed ion beams extracted from an EBIT

A novel technique to identify small fluxes of mixed highly charged ion beams extracted from an Electron Beam Ion Trap (EBIT) is presented and practically demonstrated. The method exploits projectile charge state dependent potential emission of electrons as induced by ion impact on a metal surface to separate ions with identical or very similar mass-to-charge ratio.Comment: 8 pages, 5 figure

Excitations and benchmark ensemble density functional theory for two electrons

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.Comment: 15 pages, supplemental material pd

Spin gaps and spin-flip energies in density-functional theory

Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative discontinuities of the exchange-correlation functional, much less is know about spin gaps. In this paper we give density-functional definitions of spin-conserving gaps, spin-flip gaps and the spin stiffness in terms of many-body energies and in terms of single-particle (Kohn-Sham) energies. Our definitions are as analogous as possible to those commonly made in the charge case, but important differences between spin and charge gaps emerge already on the single-particle level because unlike the fundamental charge gap spin gaps involve excited-state energies. Kohn-Sham and many-body spin gaps are predicted to differ, and the difference is related to derivative discontinuities that are similar to, but distinct from, those usually considered in the case of charge gaps. Both ensemble DFT and time-dependent DFT (TDDFT) can be used to calculate these spin discontinuities from a suitable functional. We illustrate our findings by evaluating our definitions for the Lithium atom, for which we calculate spin gaps and spin discontinuities by making use of near-exact Kohn-Sham eigenvalues and, independently, from the single-pole approximation to TDDFT. The many-body corrections to the Kohn-Sham spin gaps are found to be negative, i.e., single particle calculations tend to overestimate spin gaps while they underestimate charge gaps.Comment: 11 pages, 1 figure, 3 table

Magnetic-dipole transition probabilities in B-like and Be-like ions

The magnetic-dipole transition probabilities between the fine-structure levels (1s^2 2s^2 2p) ^2P_1/2 - ^2P_3/2 for B-like ions and (1s^2 2s 2p) ^3P_1 - ^3P_2 for Be-like ions are calculated. The configuration-interaction method in the Dirac-Fock-Sturm basis is employed for the evaluation of the interelectronic-interaction correction with negative-continuum spectrum being taken into account. The 1/Z interelectronic-interaction contribution is derived within a rigorous QED approach employing the two-time Green function method. The one-electron QED correction is evaluated within framework of the anomalous magnetic-moment approximation. A comparison with the theoretical results of other authors and with available experimental data is presented

Reply to No evidence for individual blood-brain barrier phenylalanine transport to influence clinical outcome in typical phenylketonuria patients

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Three-body Interactions In Proton-helium Angular Scattering

H++He scattering at 0.5 MeV has been investigated using a coincidence technique that completely determines the three-body transverse momentum exchange in single ionization collisions. Three scattering regions could be distinctly recognized that are dominated by proton helium-nucleus, proton-electron, or electron helium-nucleus interactions. Calculations and the experimental data show that the coupling between the electronic and nuclear degrees of freedom is required to understand the dynamics for more than 97% of the ionizing collisions. © 1989 The American Physical Society

Decay rate measurement of the first vibrationally excited state of MgH+^+ in a cryogenic Paul trap

We present a method to measure the decay rate of the first excited vibrational state of simple polar molecular ions being part of a Coulomb crystal in a cryogenic linear Paul trap. Specifically, we have monitored the decay of the $|\nu$=$1,J$=$1 \rangle_X$ towards the $|\nu$=$0,J$=$0 \rangle_X$ level in MgH$^+$ by saturated laser excitation of the $|\nu$=$0,J$=$2 \rangle_X$-$|\nu$=$1,J$=$1 \rangle_X$ transition followed by state selective resonance enhanced two-photon dissociation out of the $|\nu$=$0,J$=$2 \rangle_X$ level. The technique enables the determination of decay rates, and thus absorption strengths, with an accuracy at the few percent level.Comment: 5 pages, 4 figure

Fully Differential Cross Sections for the Single Ionization of Helium by Ion Impact

We present experimental and theoretical fully differential cross sections for the single ionization of He by heavy-ion impact for electrons emitted into the scattering plane. Data were obtained for 2 MeV amu-1 C6+ and 3.6 MeV amu-1 AuQ+ (Q = 24, 53) projectiles, corresponding to perturbations (projectile charge to velocity ratio) ranging from 0.7 to 4.4, a regime which is inaccessible for electron-impact ionization. We observe a decreasing recoil peak intensity (relative to the binary peak) and at the same time an increasing peak in the forward direction with increasing perturbations. Large discrepancies between the experimental data and theoretical predictions are found, which can at least be partly attributed to the use of hydrogenic wavefunction