Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory.

Published in: Journal of chemical theory and computation (2018)

A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-ray Scattering spectra of molecules in gas-phase. Working equations are reported for both linear (i.e., equation-of-motion) and nonlinear parametrizations of the coupled-cluster wave function response. A simple scheme to compute nonresonant X-ray Emission Spectra is also proposed. Illustrative results are presented for water.

Keyphrases

high resolution
dual energy
density functional theory
randomized controlled trial
electron microscopy
magnetic resonance
molecular dynamics