The Volumetric Source Function: Looking Inside van der Waals Interactions.

ABSTRACT: The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the core of Density Functional Theory. An extension of Bader's Quantum Theory of Atoms in Molecules is developed here through combination with the analysis of the reduced density gradient. Through this development, a new quantum chemical topological tool is presented: the volumetric source function. This technique allows insight into the atomic composition of van der Waals interactions, offering the first route towards applying the highly successful source function to these disperse interactions. A ne

SUBMITTER: Tantardini C 

PROVIDER: S-EPMC7210285 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature