Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

ABSTRACT: We show that the mutual, through-space compression of atomic volume experienced by approaching topological atoms causes an exponential increase in the intra-atomic energy of those atoms, regardless of approach orientation. This insight was obtained using the modern energy partitioning method called interacting quantum atoms (IQA). This behaviour is consistent for all atoms except hydrogen, which can behave differently depending on its environment. Whilst all atoms experience charge transfer when they interact, the intra-atomic energy of the hydrogen atom is more vulnerable to these changes than larger atoms. The difference in behaviour is found to be due to hydrogen's lack of a core of electrons, which, in heavier atoms, consistently provide repulsion when compressed. As such, hydrogen ato

SUBMITTER: Symons BCB 

PROVIDER: S-EPMC6496634 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature