Interelectronic angle densities of equivalent electrons in Hartree-Fock theory of atoms.
The interelectronic angle density A(theta12) is the probability density function that the angle thetaij (0 < or = thetaij < or = pi) subtended by the vectors ri and rj of any two electrons i and j becomes theta12. For equivalent electrons in atoms, it is shown that the density A(theta12) in the Hartree-Fock theory is given by a simple polynomial of cos theta12. Detailed expressions are reported for all LS terms arising from s2, pN (N = 2-6), dN (N = 2-10), and f(N) (N = 2,12) electron configurations. With no modifications, the present results apply as well to the interelectronic angle density A(theta12) in momentum space, where theta12 is the angle between two electron momenta.
Koga
Toshikatsu
T
Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan. koga@mmm.muroran-it.ac.jp
Matsuyama
Hisashi
H