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Lookup NU author(s): Dr Thomas Northey,
Professor Thomas Penfold
This is the final published version of an article that has been published in its final definitive form by AIP Publishing, 2018.
For re-use rights please refer to the publisher's terms and conditions.
Advances in experimental methodology aligned with technological developments, such as 3rd generation light sources, X-ray Free Electron Lasers (X-FELs) and High Harmonic Generation (HHG), has led to a paradigm shift in the capability of X-ray Spectroscopy to deliver high temporal and spectral resolution on an extremely broad range of samples in a wide array of dierent environments. Importantly, the complex nature and high information content of this class of techniques means that detailed theoretical studies are often essential to provide a rm link between the spectroscopic observables and the underlying molecular structure and dynamics. In this paper we present approaches for simulating dynamical processes in X-ray spectroscopy based upon on-the-y quantum dynamics with a Gaussian basis set. We show that it is possible to provide a fully quantum description of Xray spectra without the need of precomputing highly multidimensional potential energy surfaces. It is applied to study two dierent dynamical situations, namely the core-hole lifetime dynamics of the water monomer and the dissociation of CF+ 4 recently studied using pump-probe X-ray spectroscopy. Our results compare favourably to previous experiments, while reducing the computational eort, providing the scope to apply them to larger systems.
Author(s): Northey T, Duffield J, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Journal of Chemical Physics
Online publication date: 26/09/2018
Acceptance date: 01/08/2018
Date deposited: 26/09/2018
ISSN (print): 0021-9606
ISSN (electronic): 1089-7690
Publisher: AIP Publishing
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