Radial subshell splittings and double-zeta functions in many-electron atoms.
When the electron-electron interaction is explicitly considered in many-electron atoms, the average subshell radius<r>nl splits into two different radii, inner radius <r< >nl and outer radius <r> >nl, where n and l are the principal and azimuthal quantum numbers. For the 102 atoms He through Lr in their ground states, the radii <r< >nl and <r< >nl are systematically examined at the Hartree-Fock limit level. For a subshell nl, two exponents zeta<nl(est) and zeta>nl(est) estimated from these radii have good linear correlations with variationally determined exponents zeta<nl(var) and zeta>nl(var) of double-zeta Slater-type functions.
Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan.
Toshikatsu
T
Koga
Hisashi
H
Matsuyama