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

Xi Chu; Alexander Dalgarno; Gerrit C. Groenenboom

doi:10.1103/PhysRevA.72.032703

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

Xi Chu
, Alexander Dalgarno
, Gerrit C. Groenenboom

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

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 C6,0(ScHe)=30.00, C6,2(ScHe)=-1.63, C6,0(TiHe)=28.40, and C6,2(TiHe)=-0.90 (Eha06). We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.

Original language	English
Article number	032703
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	72
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevA.72.032703
State	Published - Sep 2005

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title = "Polarizabilities of Sc and Ti atoms and dispersion coefficients for their interaction with helium atoms",

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 C6,0(ScHe)=30.00, C6,2(ScHe)=-1.63, C6,0(TiHe)=28.40, and C6,2(TiHe)=-0.90 (Eha06). We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.",

author = "Xi Chu and Alexander Dalgarno and Groenenboom, \{Gerrit C.\}",

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AU - Chu, Xi

AU - Dalgarno, Alexander

AU - Groenenboom, Gerrit C.

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N2 - 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 C6,0(ScHe)=30.00, C6,2(ScHe)=-1.63, C6,0(TiHe)=28.40, and C6,2(TiHe)=-0.90 (Eha06). We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.

AB - 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 C6,0(ScHe)=30.00, C6,2(ScHe)=-1.63, C6,0(TiHe)=28.40, and C6,2(TiHe)=-0.90 (Eha06). We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.

UR - https://www.scopus.com/pages/publications/28844494449

U2 - 10.1103/PhysRevA.72.032703

DO - 10.1103/PhysRevA.72.032703

M3 - Article

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SN - 1050-2947

VL - 72

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 3

M1 - 032703

ER -

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

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