| 1. |
- Erni, W., et al.
(författare)
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Technical design report for the PANDA (AntiProton Annihilations at Darmstadt) Straw Tube Tracker
- 2013
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Ingår i: European Physical Journal A. Hadrons and Nuclei. - : Springer Science and Business Media LLC. - 1434-6001 .- 1434-601X. ; 49:2
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Tidskriftsartikel (refereegranskat)abstract
- This document describes the technical layout and the expected performance of the Straw Tube Tracker (STT), the main tracking detector of the PANDA target spectrometer. The STT encloses a Micro-Vertex-Detector (MVD) for the inner tracking and is followed in beam direction by a set of GEM stations. The tasks of the STT are the measurement of the particle momentum from the reconstructed trajectory and the measurement of the specific energy loss for a particle identification. Dedicated simulations with full analysis studies of certain proton-antiproton reactions, identified as being benchmark tests for the whole PANDA scientific program, have been performed to test the STT layout and performance. The results are presented, and the time lines to construct the STT are described.
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| 2. |
- Filonenko, Svitlana N., et al.
(författare)
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Electron density distribution in the ethylene complexes with Pd-containing bimetallic clusters
- 2013
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Ingår i: Molecular Simulation. - : Informa UK Limited. - 0892-7022 .- 1029-0435. ; 39:8, s. 660-669
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Tidskriftsartikel (refereegranskat)abstract
- The complexes of PdM bimetallic clusters (M=Cr, Mn, Fe, Co, Ni, Cu, Zn, Ag, Cd) with ethylene are calculated at the density functional theory level with the quantum theory of atoms in molecule approach for the electron density distribution analysis. Formation of the metal-carbon coordination bonds in the studied complexes is determined by the (3, -1) critical point appearance between the corresponding atoms. The energy of these interactions is estimated as a measure of the PdM clusters adsorptivity. All the C-C, C-Pd and C-M bonds are classified by the characters of the electron density Laplacian at the bond critical point and by the electron energy density. It is shown that the ethylene molecule is strongly activated by adsorption on the PdM clusters. The estimated binding energy between PdM and C2H4 is in the range of 58.3-97.8kcal/mol going from the PdCd(C2H4) to the PdNi(C2H4) complexes, respectively.
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| 3. |
- Minaev, Boris F., et al.
(författare)
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Dioxygen spectra and bioactivation
- 2013
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 113:14, s. 1847-1867
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Tidskriftsartikel (refereegranskat)abstract
- Intensities of spin-forbidden transitions in electronic absorption and emission spectra of molecular oxygen are analyzed in order to understand the key mechanisms of spin-states mixing induced by spin-orbit coupling (SOC) and the ways to overcome spin prohibition for various photophysical and biochemical processes. Multireference configuration interaction calculations with SOC account are used to generalize spin-selection rules for the oxygen atmospheric and Herzberg bands in free O2 molecule and in collision complexes. Intensity enhancement of the atmospheric a1g X3 sigma g-, b1 sigma g+ X3 sigma g-, and Noxon b1 sigma g+ a1g transitions upon bimolecular collisions are compared with those for Herzberg III transitions A3u X3 sigma g-. Electric quadrupole, dipole, and magnetic approximations are used for transition probability calculations. Intensity distribution in rotational lines is also considered. With this background, we propose some simple spin-selection rules for dioxygen activation in enzymatic reactions. (c) 2013 Wiley Periodicals, Inc.
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