Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 35, 2018
Previous Article Next Article

How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Author affiliations

Abstract

The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including ionic bonds for which local density functionals yield erroneous results. Some hybrid density functionals with 100% exact exchange in Kohn–Sham DFT and the local functionals in multiconfiguration pair-density functional theory give relatively acurate dissociation energies for NaCl, and they correctly yield uncharged dissociated atoms.

Graphical abstract: How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Back to tab navigation

Supplementary files

Publication details

The article was received on 06 Jul 2018, accepted on 14 Aug 2018 and first published on 14 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP04280B
Citation: Phys. Chem. Chem. Phys., 2018,20, 23072-23078

  •   Request permissions

    How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

    J. L. Bao, P. Verma and D. G. Truhlar, Phys. Chem. Chem. Phys., 2018, 20, 23072
    DOI: 10.1039/C8CP04280B

Search articles by author

Spotlight

Advertisements