Salient Signature of van der Waals Interactions
Abstract
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as , where is the dimer distance. Using perturbation theory, we find the leading term in the distance-based expansion of the intracule pair density at the interatomic distance. Our results unveil a universal decay, which is less prone to numerical errors than the dependency, and it is confirmed numerically in H and He molecules. This \textit{signature} of van der Waals interactions can be directly used in the construction of approximate pair density and energy functionals including vdW corrections.
Keywords
Cite
@article{arxiv.1710.03715,
title = {Salient Signature of van der Waals Interactions},
author = {Mireia Via-Nadal and Mauricio Rodríguez-Mayorga and Eduard Matito},
journal= {arXiv preprint arXiv:1710.03715},
year = {2017}
}
Comments
4 pages, 3 figures