Quantum-mechanical calculations of vibrationally resolved cross sections for non-dissociative charge transfer of O3+ with H-2

Charge transfer due to collisions of ground state O3+ (2s(2)2p P-2) ions with molecular hydrogen is investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method, and electronic and vibrational state-selective cross sections along with the corresponding differential cross sections are calculated for projectile energies of 100, 500, 1000 and 5000 eV/u at the orientation angles of 25 degrees,45 degrees and 89 degrees. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations were obtained with the spin-coupled valence-bond approach. The infinite order sudden approximation (IOSA) and the vibrational sudden approximation (VSA) are utilized to deal with the rotation of H-2 and the coupling between the electron and the vibration of H-2. It is found that the distribution of vibrationally resolved cross sections with the vibrational quantum number upsilon' of H-2(+) (upsilon') varies with the increment of the projectile energy; and the electronic and vibrational stateselective differential cross sections show similar behaviors: there is a highest platform within a very small scattering angle, beyond which the differential cross sections decrease as the scattering angle increases and lots of oscillating structures appear, where the scattering angle of the first structure decreases as E-P(-1/2) with the increment of the projectile energy E-P; and the structure and amplitude of the differential cross sections are sensitive to the orientation of molecule H-2, which provides a possibility to identify the orientations of molecule H-2 by the vibrational state-selective differential scattering processes.

Collision mechanisms in one-electron capture by slow H and He- like ions of C, N and O in H and H-2

Translational energy spectroscopy (TES) has been used to study state-selective one-electron capture by H and He-like ions of C, N and O in both H and H-2 within the range 250-900 eV amu(- 1). The main collision mechanisms leading to state-selective electron capture have been identified, their relative importance assessed and compared, where possible, with theoretical predictions and with any previous measurements based on photon emission spectroscopy. For one-electron capture in H-2, the relative importance of contributions from non- dissociative and dissociative capture as well as from two- electron capture into autoionizing states is found to be strikingly different for the cases considered. Our TES measurements in atomic hydrogen provide an important extension of previous measurements to energies below 1000 eV amu(-1) and show that, as the impact energy decreases, electron capture becomes more selective until only a single n product channel is significant. These product main channels are well described by reaction windows calculated using a Landau-Zener approach. However, the same approach applied to the more complex energy- change spectra observed in H-2 is found to be less successful.

Mechanisms of one-electron capture by slow He2+, C4+ and O6+ ions in collisions with CH4

Translational energy spectroscopy (TES) has been used to study one-electron capture by He2+, C4+, and O6+ ions in collisions with CH4 within the range 200 - 2000 eV amu—1. In each case the main collisions mechanisms and product channels have been identified. The measurements reveal significant differences in the way the dissociative and non-dissociative mechanisms contribute to electron capture. However, in all cases, the highly selective nature of the charge transfer process is confirmed in spite of the wide range of energy defects associated with possible product channels.

Non-Maxwellian electron distributions in time-dependent simulations of low-Z materials illuminated by a high-intensity X-ray laser

The interaction of high intensity X-ray lasers with matter is modeled. A collisional-radiative timedependent module is implemented to study radiation transport in matter from ultrashort and ultraintense X-ray bursts. Inverse bremsstrahlung absorption by free electrons, electron conduction or hydrodynamic effects are not considered. The collisional-radiative system is coupled with the electron distribution evolution treated with a Fokker-Planck approach with additional inelastic terms. The model includes spontaneous emission, resonant photoabsorption, collisional excitation and de-excitation, radiative recombination, photoionization, collisional ionization, three-body recombination, autoionization and dielectronic capture. It is found that for high densities, but still below solid, collisions play an important role and thermalization times are not short enough to ensure a thermal electron distribution. At these densities Maxwellian and non-Maxwellian electron distribution models yield substantial differences in collisional rates, modifying the atomic population dynamics.

Electron capture of tetracyanoethylene oxide in the gas phase. Rearrangement of the parent radical anion to form [(NC)(3)C](-). A joint experimental and ab initio study

Capture of an electron by tetracyanoethylene oxide can initiate a number of decomposition pathways. One of these decompositions yields [(NC)3C]− as the ionic product. Ab initio calculations (at the B3LYP/6-31+G∗ level of theory) indicate that the formation of [(NC)3C]− is initiated by capture of an electron into the LUMO of tetracyanoethylene oxide to yield the anion radical [(NC)2C–O–C(CN)2]−· that undergoes internal nucleophilic substitution to form intermediate [(NC)3C–OCCN]−·. This intermediate dissociates to form [(NC)3C]− (m/z 90) as the ionic product. The radical (NC)3C· has an electron affinity of 4.0 eV (385 kJ mol−1). Ab initio calculations show that [(NC)3C]− is trigonal planar with the negative charge mainly on the nitrogens. A pictorial representation of this structure is the resonance structure formed from three degenerate contributing structures (NC)2–CCN−. The other product of the reaction is nominally (NCCO)·, but there is no definitive experimental evidence to indicate whether this radical survives intact, or decomposes to NC· and CO. The overall process [(NC)2C–O–C(CN)2]−· → [(NC)3C]− + (NCCO)· is calculated to be endothermic by 21 kJ mol−1 with an overall barrier of 268 kJ mol−1.

A non-fullerene electron acceptor based on fluorene and diketopyrrolopyrrole building blocks for solution-processable organic solar cells with an impressive open-circuit voltage

A novel solution-processable non-fullerene electron acceptor 6,6′-(5,5′-(9,9-dioctyl-9H-fluorene-2,7-diyl)bis(thiophene-5,2-diyl))bis(2,5-bis(2-ethylhexyl)-3-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione) (DPP1) based on fluorene and diketopyrrolopyrrole conjugated moieties was designed, synthesized and fully characterized. DPP1 exhibited excellent solubility and high thermal stability which are essential for easy processing. Upon using DPP1 as an acceptor with the classical electron donor poly(3-hexylthiophene), solution processable bulk-heterojunction solar cells afforded a power conversion efficiency of 1.2% with a high open-circuit voltage (1.1 V). As per our knowledge, this value of open circuit voltage is one of the highest values reported so far for a bulk-heterojunction device using DPP1 as a non-fullerene acceptor.

Undamped Cooper pairs in a non-degenerate electron system

Following the reaction matrix technique and the Kanamori approximation. a condition is obtained for the occurence of undamped Cooper pairs in a non-degenerate electron system. Its relevance to induced superconductivity in systems with artificially populated (optically pumped) bands is pointed out.

Ultrafast non-thermal electron dynamics in single layer graphene

We study the ultrafast dynamics of non-thermal electron relaxation in graphene upon impulsive excitation. The 10-fs resolution two color pump-probe allows us to unveil the non-equilibrium electron gas decay at early times. © 2012 OSA.

Ultrafast non-thermal electron dynamics in single layer graphene

We study the ultrafast dynamics of non-thermal electron relaxation in graphene upon impulsive excitation. The 10-fs resolution two color pump-probe allows us to unveil the non-equilibrium electron gas decay at early times. © Owned by the authors, published by EDP Sciences, 2013.

Ultrafast non-thermal electron dynamics in single layer graphene

We study the ultrafast dynamics of non-thermal electron relaxation in graphene upon impulsive excitation. The 10-fs resolution two color pump-probe allows us to unveil the nonequilibrium electron gas decay at early times. © OSA 2012.

Ultrafast non-thermal electron dynamics in single layer graphene

The impulsive optical excitation of carriers in graphene creates an out-of-equilibrium distribution, which thermalizes on an ultrafast timescale [1-4]. This hot Fermi-Dirac (FD) distribution subsequently cools via phonon emission within few hundreds of femtoseconds. While the relaxation mechanisms mediated by phonons have been extensively investigated, the initial stages, ruled by fundamental electron-electron (e-e) interactions still pose a challenge. © 2013 IEEE.