TITLE

A critical note on density functional theory studies on rare-gas dimers

AUTHOR(S)
van Mourik, Tanja; Gdanitz, Robert J.
PUB. DATE
June 2002
SOURCE
Journal of Chemical Physics;6/8/2002, Vol. 116 Issue 22, p9620
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
In recent literature, some authors claim to have successfully applied density functional theory (DFT) methods to the attractive interaction between rare-gas atoms. In this note, we make a critical survey of these works and come to the conclusion that, in contrast to the claims made, state-of-the-art DFT methods are incapable of accounting for dispersion effects in a quantitative way.
ACCESSION #
6702808

 

Related Articles

  • Computational phase diagrams of noble gas hydrates under pressure. Teeratchanan, Pattanasak; Hermann, Andreas // Journal of Chemical Physics;2015, Vol. 143 Issue 15, p1 

    We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting with guest species He, Ne, and Ar are investigated, using density...

  • A mass formula for 4He clusters. Balbás, L. C.; Mañanes, A.; Membrado, M.; Pacheco, A. F.; Sañudo, J. // Journal of Chemical Physics;6/1/1991, Vol. 94 Issue 11, p7335 

    An analytic expression for the total energy of 4He clusters composed of N atoms is obtained by means of a variational solution of the energy density functional. The energy is calculated as an expansion in decreasing powers of the cluster radius, R∝N1/3. Contributions of volume (R3), surface...

  • Analysis of dispersion interaction: Noble gas dimers. Cybulski, Sl\awomir M. // Journal of Chemical Physics;6/1/1992, Vol. 96 Issue 11, p8225 

    Several approaches for the evaluation of the dispersion energy are analyzed. The two alternative derivation schemes of the dispersion energy expression use as a starting point either the Casimir–Polder formula or many-body theory. It is argued that only the second approach offers a...

  • Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory. Marcin Dułak; Tomasz Wesołowski // Journal of Molecular Modeling;Jul2007, Vol. 13 Issue 6/7, p631 

    Abstract  Interaction energies for a representative sample of 39 intermolecular complexes are calculated using two computational approaches based on the subsystem formulation of density functional theory introduced by Cortona (Phys. Rev. B 44:8454, 1991), adopted for studies of...

  • Describing van der Waals Interaction in diatomic molecules with generalized gradient... Yingkai Zhang; Wei Pan; Weitao Yang // Journal of Chemical Physics;11/15/1997, Vol. 107 Issue 19, p7921 

    Calculates the potential energy curves for several rare gas diatomic molecules. Generalized gradient approximation for the exchange functional; Kohn-sham density functional calculations performed for the molecules.

  • Density functional theory study of the proton-bound rare-gas dimers Rg[sub 2]H[sup +] and.... Fridgen, Travis D.; Parnis, J. Mark // Journal of Chemical Physics;8/8/1998, Vol. 109 Issue 6, p2162 

    Investigates the applicability of density functional theory in studying of the proton-bound rare-gas dimers. Interpretation of experimental matrix isolation infrared data; Attainment of correct qualitative agreement; Prediction of hydrogen-isotope dependence for the dissociation energy.

  • Lattice distortion in hcp rare gas solids. Grechnev, A.; Tretyak, S. M.; Freiman, Yu. A. // Low Temperature Physics;Apr2010, Vol. 36 Issue 4, p333 

    The lattice distortion parameter [formula] has been calculated as a function of molar volume for the hcp phases of He, Ar, Kr, and Xe. Results from both semi-empirical potentials and density functional theory are presented. Our study shows that δ is negative for helium in the entire pressure...

  • An approximate quantal treatment to obtain the energy levels of tetra-atomic X ··· I2 ··· Y van der Waals clusters (X,Y=He,Ne). García-Vela, A.; Villarreal, P.; Delgado-Barrio, G. // Journal of Chemical Physics;1/1/1990, Vol. 92 Issue 1, p496 

    The structure of tetra-atomic X ··· I2 ··· Y van der Waals (vdW) clusters, where X,Y=He,Ne, is studied using an approximate quantal treatment. In this model the above complexes are treated as like diatomic molecules with the rare-gas atoms playing the role of electrons in...

  • Density-functional study of van der Waals forces on rare-gas diatomics: Hartree-Fock exchange. Perez-Jorda, Jose M.; San-Fabian, Emilio; Perez-Jimenez, Angel J. // Journal of Chemical Physics;1/22/1999, Vol. 110 Issue 4, p1916 

    Describes a density functional theory study of van der Waals forces on rare gas diatomics. Use of the Hartree-Fock-Kohn-Sham formalism in the study; Spectroscopic constants and potential energy curves for the molecules.

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics