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American Physical Society, Physical Review A, 3(72)

DOI: 10.1103/physreva.72.032703

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Polarizabilities of Sc and Ti atoms and dispersion coefficients for their interaction with helium atoms

Journal article published in 2005 by Xi Chu, Alexander Dalgarno, Gerrit C. Groenenboom ORCID
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Abstract

The dynamic scalar and tensor polarizabilities of Sc and Ti are computed with time-dependent density functional theory. These polarizabilities are used to compute the isotropic and anisotropic dispersion interactions in ScHe and TiHe. We find ${C}_{6,0}(\mathrm{ScHe})=30.00$, ${C}_{6,2}(\mathrm{ScHe})=$-${}1.63$, ${C}_{6,0}(\mathrm{TiHe})=28.40$, and ${C}_{6,2}(\mathrm{TiHe})=$-${}0.90$ $({E}_{h}{a}_{0}^{6})$. We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.