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NO2molecular frame photoelectron angular distributions for a range of geometries using the R-matrix method
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.
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Recent developments in R-matrix applications to molecular processes
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.