Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach.

ABSTRACT: Energy decomposition analysis (EDA) is a well-established approach to dissect the interaction energy into chemically sound components. Despite the inherent requirement of reference states has been a long-standing object of debate, the direct relation with the molecular orbital analysis helps in building up predictive models. The alternative molecular energy decomposition schemes that decompose the total energy into atomic and diatomic contributions, such as the interacting quantum atoms (IQA), has no external reference requirements and also the intra- and intermolecular interactions are treated on equal footing. However, a connection with heuristic chemical models are limited, bringing about a somewhat narrower predictive power. While efforts to reconcile the bonding picture obtained by bo

SUBMITTER: Gimferrer M 

PROVIDER: S-EPMC10308825 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature