TY - JOUR
T1 - Polarizabilities of Sc and Ti atoms and dispersion coefficients for their interaction with helium atoms
AU - Chu, Xi
AU - Dalgarno, Alexander
AU - Groenenboom, Gerrit C.
PY - 2005/9
Y1 - 2005/9
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 - http://www.scopus.com/inward/record.url?scp=28844494449&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.72.032703
DO - 10.1103/PhysRevA.72.032703
M3 - Article
AN - SCOPUS:28844494449
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 -