Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics

Adrienn Ruzsinszky, John P. Perdew, G. Csonka

Research output: Contribution to journalArticle

75 Citations (Scopus)

Abstract

Binding energy curves have been calculated for the ground-state rare-gas diatomics Ne2 and Ar2 and for the alkaline-earth diatomic Be2 using the nonempirical density functionals from the first three rungs of a ladder of approximations: the local spin density (LSD) approximation, the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA. Binding energy curves in reasonable agreement with those constructed from experiment are found from PBE and TPSS, which incorporate inhomogeneity corrections that satisfy the Lieb-Oxford bound and so describe the short-range part of the van der Waals interaction. At large internuclear separation, these functionals produce an exponentially decaying attraction in place of the correct long-range - C 6/R6. Basis-set and exchange-only effects are also discussed.

Original languageEnglish
Pages (from-to)11015-11021
Number of pages7
JournalJournal of Physical Chemistry A
Volume109
Issue number48
DOIs
Publication statusPublished - Dec 8 2005

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Noble Gases
Binding energy
functionals
rare gases
binding energy
Earth (planet)
Ladders
curves
approximation
Ground state
gradients
ladders
attraction
inhomogeneity
Experiments
ground state
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics. / Ruzsinszky, Adrienn; Perdew, John P.; Csonka, G.

In: Journal of Physical Chemistry A, Vol. 109, No. 48, 08.12.2005, p. 11015-11021.

Research output: Contribution to journalArticle

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