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Title

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

Authors
Jacob, Christoph R.
Visscher, Lucas
Published in Journal of Chemical Physics. 2005, vol. 123, no. 17, p. 174104
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 compoundsNeonArgonXenonHeliumMercury (metal)Density functional theoryQuasimoleculesElectron correlations
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Research group Groupe Wesolowski
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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: Journal of Chemical Physics, 2005, vol. 123, n° 17, p. 174104. https://archive-ouverte.unige.ch/unige:3265

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Deposited on : 2009-09-21

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