Anisotropic dipole polarizability of transition metal atoms:Sc(~2D),Ti(~3F,~3P),V(~4F,~4P,~6D),Ni(~3F) and ions:Sc~(2+)(~2D),Ti~(2+)(~3F,~3P)

摘要

Dipole polarizability tensor components and quadrupole moments of transition-metal atoms Sc,Ti,V,Ni,and Cu and ions Sc~(2+) and Ti~(2+) are computed using finite field complete active space self-consistent field and multireference configuration interaction ab initio methods.Perpendicular components of the dipole polarizability tensor are calculated from equations involving only parallel components of the polarizability tensor and its average value.Mean polarizability and polarizability anisotropy decrease in the Sc-Ni series.Relativistic effects are accounted for with the Douglas-Kroll Hamiltonian.The consequences of the anisotropic properties of these atoms to their interactions with spherically symmetric rare gases are also discussed.