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

被引：23
|
作者：
Chu, X
Dalgarno, A
Groenenboom, GC
机构：
[1] ITAMP, Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA
[2] Univ Nijmegen, Inst Theoret Chem, NL-6525 ED Nijmegen, Netherlands
来源：
PHYSICAL REVIEW A | 2005年 / 72卷 / 03期
关键词：
D O I：
10.1103/PhysRevA.72.032703
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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,C-0(ScHe)=30.00, C-6,C-2(ScHe)=-1.63, C-6,C-0(TiHe)=28.40, and C-6,C-2(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.
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页数：5
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