Ontology highlight
ABSTRACT:
SUBMITTER: Hua W
PROVIDER: S-EPMC6022231 | biostudies-literature | 2016 Sep
REPOSITORIES: biostudies-literature
Hua Weijie W Bennett Kochise K Zhang Yu Y Luo Yi Y Mukamel Shaul S
Chemical science 20160512 9
The multi-configurational self-consistent field method is employed to simulate the two-dimensional all-X-ray double-quantum-coherence (XDQC) spectroscopy, a four-wave mixing signal that provides direct signatures of double core hole (DCH) states. The valence electronic structure is probed by capturing the correlation between the single (SCH) and double core hole states. The state-averaged restricted-active-space self-consistent field (SA-RASSCF) approach is used which can treat the valence, SCH, ...[more]