Assessing the accuracy of SAPT(DFT) interaction energies by comparison with experimentally derived noble gas potentials and molecular crystal lattice energies

Andrew J. Bordner

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The density functional version of symmetry-adapted perturbation theory, SAPT(DFT), is a computationally efficient method for calculating intermolecular interaction energies. We evaluate its accuracy by comparison with experimentally determined noble gas interaction potentials and sublimation enthalpies, most of which have not been previously calculated using this method. In order to compare the results with wavefunction methods, we also calculate these quantities using MP2 and, for noble gas dimers, using CCSD(T). For the crystal lattice energy calculations, we include corrections to the dispersion, electrostatic, and induction energies that account for the finite interaction distance cutoff and higher-order induction contributions. Overall, the energy values extrapolated to the complete basis set limit show that SAPT(DFT) achieves significantly better agreement with experiment than MP2.

Original languageEnglish (US)
Pages (from-to)3981-3988
Number of pages8
JournalChemPhysChem
Volume13
Issue number17
DOIs
StatePublished - Dec 7 2012

Fingerprint

Molecular crystals
Noble Gases
lattice energy
Discrete Fourier transforms
crystal lattices
Crystal lattices
rare gases
Sublimation
induction
Crystal symmetry
Wave functions
Dimers
Electrostatics
Enthalpy
interactions
sublimation
energy
cut-off
perturbation theory
enthalpy

Keywords

  • crystal structures
  • density functional calculations
  • Ewald summation
  • sublimation enthalpy
  • symmetry-adapted perturbation theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Assessing the accuracy of SAPT(DFT) interaction energies by comparison with experimentally derived noble gas potentials and molecular crystal lattice energies. / Bordner, Andrew J.

In: ChemPhysChem, Vol. 13, No. 17, 07.12.2012, p. 3981-3988.

Research output: Contribution to journalArticle

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