R-matrix calculation of vibrationally resolved electron collisions with molecular hydrogen

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Pump-probe dissociative ionization of Nal and Csl aggregated CH3CN

International audienceRecent experiments have investigated the dissociative ionization of NaI and CsI, each aggregated with a molecule of acetonitrile CH3CN, using two femtosecond laser pulses. The first, the pump pulse, excites the NaI or CsI diatom to a dissociative state. The second, the probe pulse, then ionizes the sodium or cesium atom after a variable delay time, and the resulting ion is detected. In the case of NaI, the ion signal is characterized by a single maximum. For CsI, however, an oscillatory signal is observed. By performing two-dimensional wave packet propagations, we are able to reproduce this behavior, which can be explained using simple physical arguments

Electron-impact dissociation of molecular hydrogen into neutral fragments

© 2018, EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature. Abstract: We present convergent close-coupling calculations of electron-impact dissociation of the ground state of molecular hydrogen into neutral fragments over the range of impact energies from 6 to 300 eV. The calculations account for dissociative excitation, excitation radiative decay dissociation, and predissociation through all bound electronic triplet states, and singlet states up to the D' 1 ? u state. An estimate is given for the contribution from the remaining bound electronic singlet states. Our results are in agreement with the recommended data of Yoon et al. [J. Phys. Chem. Ref. Data 37, 913 (2008)] in the low (6–12 eV) and high (60–70 eV) energy regions, but somewhat lower at the intermediate energies. Graphical abstract: [Figure not available: see fulltext.]

UKRmol: a low-energy electron- and positron-molecule scattering suite

We describe the UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules. Recent developments in the UKRmol suite are detailed together with the collision processes it is enabling us to treat