1,580 research outputs found
Molecular double core-hole electron spectroscopy for chemical analysis
We explore the potential of double core hole electron spectroscopy for
chemical analysis in terms of x-ray two-photon photoelectron spectroscopy
(XTPPS). The creation of deep single and double core vacancies induces
significant reorganization of valence electrons. The corresponding relaxation
energies and the interatomic relaxation energies are evaluated by CASSCF
calculations. We propose a method how to experimentally extract these
quantities by the measurement of single and double core-hole ionization
potentials (IPs and DIPs). The influence of the chemical environment on these
DIPs is also discussed for states with two holes at the same atomic site and
states with two holes at two different atomic sites. Electron density
difference between the ground and double core-hole states clearly shows the
relaxations accompanying the double core-hole ionization. The effect is also
compared with the sensitivity of single core hole ionization potentials (IPs)
arising in single core hole electron spectroscopy. We have demonstrated the
method for a representative set of small molecules LiF, BeO, BF, CO, N2, C2H2,
C2H4, C2H6, CO2 and N2O. The scalar relativistic effect on IPs and on DIPs are
briefly addressed.Comment: 35 pages, 6 figures. To appear in J. Chem. Phys
Raised interleukin-10 is an indicator of poor outcome and enhanced systemic inflammation in patients with acute coronary syndrome
Photon angular distribution and nuclear-state alignment in nuclear excitation by electron capture
The alignment of nuclear states resonantly formed in nuclear excitation by
electron capture (NEEC) is studied by means of a density matrix technique. The
vibrational excitations of the nucleus are described by a collective model and
the electrons are treated in a relativistic framework. Formulas for the angular
distribution of photons emitted in the nuclear relaxation are derived. We
present numerical results for alignment parameters and photon angular
distributions for a number of heavy elements in the case of E2 nuclear
transitions. Our results are intended to help future experimental attempts to
discern NEEC from radiative recombination, which is the dominant competing
process
Plasma chemical purification of flue gases using pulsed electron beams
The article presents the study of the pulsed electron beam propagation in oxygen and nitrogen. The researches were performed using the TEA-500 pulsed electron accelerator and drift tube. Parameters of the TEA-500 pulsed electron accelerator are as follows: the electron energy (varies) is 200-450 keV, the beam current is 10 kA, the half-amplitude current pulse duration is 60 ns, the pulse repetition rate is up to 10 Hz (in the pulse burst). The accelerator is equipped with the necessary means of diagnostics of the beam parameters: particle energy, current and current density, the total energy transferred by the beam. The drift tube includes a chamber consisting of two sections of reverse current shunts located along the entire length of the drift tube. The following precursors used N2 and O2. The specified types of gases were chosen as they are among the main components of the flue gases, whose treatment has been widely reported recently
Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces
Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces
Dissociative photoionization of the NO molecule studied by photoelectron-photon coincidence technique
Low-energy photoelectronâvacuum ultraviolet (VUV) photon coincidences have been measured using synchrotron radiation excitation in the inner-valence region of the nitric oxide molecule. The capabilities of the coincidence set-up were demonstrated by detecting the 2sâ1 â 2pâ1 radiative transitions in coincidence with the 2s photoelectron emission in Ne. In NO, the observed coincidence events are attributed to dissociative photoionization with excitation, whereby photoelectron emission is followed by fragmentation of excited NO+ ions into O+ + N* or N+ + O* and VUV emission from an excited neutral fragment. The highest coincidence rate occurs with the opening of ionization channels which are due to correlation satellites of the 3Ï photoionization. The decay time of VUV photon emission was also measured, implying that specific excited states of N atoms contribute significantly to observed VUV emission
Decreased levels of stem cell factor in subjects with incident coronary events.
It has been proposed that vascular progenitor cells play an important role in vascular repair, but their possible clinical importance in cardiovascular disease has not been fully characterized. Vascular endothelial growth factor A, placental growth factor and stem cell factor (SCF) are three growth factors that are important in recruiting vascular progenitor cells. In this study, we investigated the association between the plasma levels of these growth factors and incident coronary events (CEs)
Measuring individual overpotentials in an operating solid-oxide electrochemical cell
We use photo-electrons as a non-contact probe to measure local electrical
potentials in a solid-oxide electrochemical cell. We characterize the cell in
operando at near-ambient pressure using spatially-resolved X-ray photoemission
spectroscopy. The overpotentials at the interfaces between the Ni and Pt
electrodes and the yttria-stabilized zirconia (YSZ) electrolyte are directly
measured. The method is validated using electrochemical impedance spectroscopy.
Using the overpotentials, which characterize the cell's inefficiencies, we
compare without ambiguity the electro-catalytic efficiencies of Ni and Pt,
finding that on Ni H_2O splitting proceeds more rapidly than H2 oxidation,
while on Pt, H2 oxidation proceeds more rapidly than H2O splitting.Comment: corrected; Phys. Chem. Chem. Phys., 201
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