| Literature DB >> 19842471 |
Helen Van Aggelen1, Patrick Bultinck, Brecht Verstichel, Dimitri Van Neck, Paul W Ayers.
Abstract
The behaviour of diatomic molecules is examined using the variational second-order density matrix method under the P, Q and G conditions. It is found that the method describes the dissociation limit incorrectly, with fractional charges on the well-separated atoms. This can be traced back to the behaviour of the energy versus the number of electrons for the isolated atoms. It is shown that the energies for fractional charges are much too low.Year: 2009 PMID: 19842471 DOI: 10.1039/b907624g
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN: 1463-9076 Impact factor: 3.676