English

Salient Signature of van der Waals Interactions

Chemical Physics 2017-11-22 v3

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 1/R61/R^6, where RR 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 1/R31/R^3 decay, which is less prone to numerical errors than the 1/R61/R^6 dependency, and it is confirmed numerically in H2_2 and He2_2 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