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Scientific article
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English

Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes

Published inThe Journal of chemical physics, vol. 123, no. 17, 174104
Publication date2005
Abstract

The orbital-free frozen-density embedding scheme within density-functional theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] is applied to the calculation of induced dipole moments of the van der Waals complexes CO2X (X=He, Ne, Ar, Kr, Xe, Hg). The accuracy of the embedding scheme is investigated by comparing to the results of supermolecule Kohn-Sham density-functional theory calculations. The influence of the basis set and the consequences of using orbital-dependent approximations to the exchange-correlation potential in embedding calculations are examined. It is found that in supermolecular Kohn-Sham density-functional calculations, different common approximations to the exchange-correlation potential are not able to describe the induced dipole moments correctly and the reasons for this failure are analyzed. It is shown that the orbital-free embedding scheme is a useful tool for applying different approximations to the exchange-correlation potential in different subsystems and that a physically guided choice of approximations for the different subsystems improves the calculated dipole moments significantly.

Keywords
  • Carbon compounds
  • Neon
  • Argon
  • Xenon
  • Helium
  • Mercury (metal)
  • Density functional theory
  • Quasimolecules
  • Electron correlations
Research group
Citation (ISO format)
JACOB, Christoph R., WESOLOWSKI, Tomasz Adam, VISSCHER, Lucas. Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes. In: The Journal of chemical physics, 2005, vol. 123, n° 17, p. 174104. doi: 10.1063/1.2107567
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Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal0021-9606
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