Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree-Fock Exchange.

ABSTRACT: The structure and dynamics of liquid water continue to be debated, with insight provided by, among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy 1b₁ feature. This split is yet to be reproduced by theory, and it remains unclear if these difficulties are related to inaccuracies in dynamics simulations, spectrum calculations, or both. We investigate the performance of different methods for calculating XES of liquid water, focusing on the ability of time-dependent density functional theory (TDDFT) to reproduce reference spectra obtained by high-level coupled cluster and algebraic-diagrammatic construction scheme calculations. A metric for evaluating the agreement between theoretical spectra termed the integrated absolute difference (IAD), which co

SUBMITTER: Fransson T 

PROVIDER: S-EPMC10601479 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature