The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

The Journal of Chemical Physics
S Maya BeyhanLucas Visscher

Abstract

We have assessed the accuracy of a representative set of currently available approximate kinetic-energy functionals used within the frozen-density embedding scheme for the NgAuF (Ng=Ar, Kr, Xe) molecules, which we partitioned into a Ng and a AuF subsystem. Although it is weak, there is a covalent interaction between these subsystems which represents a challenge for this subsystem density functional theory approach. We analyzed the effective-embedding potentials and resulting electron density distributions and provide a quantitative analysis of the latter from dipole moment differences and root-mean-square errors in the density with respect to the supermolecular Kohn-Sham density functional theory reference calculation. Our results lead to the conclusion that none of the tested approximate kinetic-energy functionals performs well enough to describe the bond between the noble gas and gold adequately. This observation contributes to the growing evidence that the current procedure to obtain approximate kinetic-energy functionals by reparametrizing functionals obtained via the "conjointness" hypothesis of Lee, Lee, and Parr [Phys. Rev. A 44, 768 (1991)] is insufficient to treat metal-ligand interactions with covalent character.

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Citations

Mar 25, 2014·The Journal of Chemical Physics·Eduardo FabianoFabio Della Sala
Mar 15, 2013·The Journal of Chemical Physics·S Maya BeyhanLucas Visscher
May 3, 2011·The Journal of Chemical Physics·Jason D GoodpasterThomas F Miller
Mar 29, 2013·The Journal of Chemical Physics·Min Zhang, Li Sheng
Sep 8, 2010·The Journal of Chemical Physics·Jason D GoodpasterThomas F Miller
Apr 6, 2013·The Journal of Chemical Physics·S LaricchiaF Della Sala
Dec 15, 2015·Journal of Chemical Theory and Computation·Sebastian Höfener, Lucas Visscher
Apr 24, 2015·The Journal of Chemical Physics·Szymon ŚmigaFabio Della Sala
Dec 10, 2016·The Journal of Physical Chemistry. a·Patrick K TamukongMark R Hoffmann
Oct 9, 2019·The Journal of Chemical Physics·Anika Schulz, Christoph R Jacob
May 5, 2011·Journal of Computational Chemistry·Christoph R JacobLucas Visscher
Apr 30, 2015·Chemical Reviews·Tomasz A WesolowskiXiuwen Zhou
Jul 8, 2014·The Journal of Physical Chemistry. a·Jonathan Nafziger, Adam Wasserman
Aug 2, 2014·The Journal of Physical Chemistry. a·Patrick K TamukongMark R Hoffmann
Nov 18, 2015·Journal of Chemical Theory and Computation·Dhabih V Chulhai, Lasse Jensen
Feb 28, 2020·Journal of Chemical Theory and Computation·Daniel S GrahamJason D Goodpaster

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