Filters

2015 - 20173

More filters

2022 - 20233
Reset filters

Settings

Author: Mašín, Zdeněk × Publisher: Bristol : IOP Publ. ×

Search Results

Now showing 1 - 3 of 3
  • Thumbnail Image
    Item
    R-matrix calculations of electron impact electronic excitation of BeH
    (Bristol : IOP Publ., 2017-08-08) Darby-Lewis, Daniel; Mašín, Zdeněk; Tennyson, Jonathan
    The R-matrix method is used to perform high-level calculations of electron collisions with beryllium mono-hydride at its equilibrium geometry with a particular emphasis on electron impact electronic excitation. Several target and scattering models are considered. The calculations were performed using (1) the UKRMol suite which relies on the use of Gaussian type orbitals (GTOs) to represent the continuum and (2) using the new UKRMol+ suite which allows the inclusion of B-spline type orbitals in the basis for the continuum. The final close-coupling scattering models used the UKRMol+ code and a frozen core, valence full configuration interaction, method based on a diffuse GTO atomic basis set. The calculated electronic properties of the molecule are in very good agreement with state-of-the-art electronic structure calculations. The use of the UKRMol+ suite proved critical since it allowed the use of a large R-matrix sphere (35 Bohr), necessary to contain the diffuse electronic states of the molecule. The corresponding calculations using UKRMol are not possible due to numerical problems associated with the combination of GTO-only continuum and a large R-matrix sphere. This work provides the first demonstration of the utility and numerical stability of the new UKRMol+ code. The inelastic cross sections obtained here present a significant improvement over the results of earlier studies on BeH.
  • Thumbnail Image
    Item
    NO2molecular frame photoelectron angular distributions for a range of geometries using the R-matrix method
    (Bristol : IOP Publ., 2015) Brambila, Danilo S.; Harvey, Alex G.; Mašín, Zdeněk; Smirnova, Olga
    We present R-matrix calculations of photoionization from NO2, resolved in energy, angle, and both neutral and ionic state, for a range of molecular geometries, including in the vicinity of the 2A1/2B2 conical intersection.
  • Thumbnail Image
    Item
    Recent developments in R-matrix applications to molecular processes
    (Bristol : IOP Publ., 2015) Mašín, Zdeněk; Harvey, Alex; Houfek, Karel; Brambila, Danilo S.; Morales, Felipe; Gorfinkiel, Jimena D.; Tennyson, Jonathan; Smirnova, Olga
    We report on recent developments of the UKRmol suite, an implementation of the molecular R- matrix method and present examples of the calculations (e.g. electron scattering, photoionization, high harmonic generation, etc.) it has enabled.