Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra.

ABSTRACT: First-principles simulations of excited-state X-ray spectra are becoming increasingly important to interpret the wealth of electronic and geometric information contained within femtosecond X-ray absorption spectra recorded at X-ray Free Electron Lasers (X-FELs). However, because the transition dipole matrix elements must be calculated between two excited states (i.e., the valence excited state and the final core excited state arising from the initial valence excited state) of very different energies, this can be challenging and time-consuming to compute. Herein using two molecules, protonated formaldimine and cyclobutanone, we assess the ability of n-electron valence-state perturbation theory (NEVPT2), equation-of-motion coupled-cluster theory (EOM-CCSD), linear-response time-depend

SUBMITTER: Penfold TJ 

PROVIDER: S-EPMC11664592 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature