Ontology highlight
ABSTRACT:
SUBMITTER: Hapka M
PROVIDER: S-EPMC7467739 | biostudies-literature | 2020 Aug
REPOSITORIES: biostudies-literature
The journal of physical chemistry letters 20200713 15
We discuss the interplay between the nondynamic and dynamic electron correlation in excited states from the perspective of the suppression of dynamic correlation (SDC) and enhancement of dynamic correlation (EDC) effects. We reveal that there exists a connection between the ionic character of a wave function and EDC. Following this finding we introduce a quantitative measure of ionicity based solely on local functions without referring to valence bond models. The ability to recognize both the SD ...[more]