| Literature DB >> 17902894 |
Axel D Becke1, Erin R Johnson.
Abstract
In previous work we have introduced exact-exchange-based density-functional models of dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able to combine these models into a single energy functional. The problem is that interaction curves in van der Waals complexes are too repulsive. A simple solution is proposed in the present work resulting in an exact-exchange-based energy functional for all chemical interactions, from the weakest (dispersion) to the strongest (molecular bonds).Entities:
Year: 2007 PMID: 17902894 DOI: 10.1063/1.2768530
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488