Literature DB >> 19842471

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

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


  1 in total

1.  Computational study of Be2 using Piris natural orbital functionals.

Authors:  Jon M Matxain; Fernando Ruipérez; Mario Piris
Journal:  J Mol Model       Date:  2012-09-01       Impact factor: 1.810

  1 in total

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