Issue 27, 2009

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

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.

Graphical abstract: Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

Article information

Article type
Communication
Submitted
15 Apr 2009
Accepted
30 Apr 2009
First published
14 May 2009

Phys. Chem. Chem. Phys., 2009,11, 5558-5560

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

H. Van Aggelen, P. Bultinck, B. Verstichel, D. Van Neck and P. W. Ayers, Phys. Chem. Chem. Phys., 2009, 11, 5558 DOI: 10.1039/B907624G

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