Electron-pair densities and their moments of heavy atoms Cs through Lr

Spherically averaged electron-pair intracule (relative motion) h(u) and extracule (center-of-mass motion) d(R) densities are constructed for the 49 heavy atoms Cs (atomic number Z=55) through Lr (Z=103), by using the numerical Hartree-Fock method. As known for the lighter atoms from He (Z=2) to Xe (Z=54), all the electron-pair densities h(u) and d(R) of the heavy atoms are found to be monotonically decreasing functions even when f subshells are occupied. The intracule < u(n)> and extracule < R-n> moments and the electron-electron coalescence h(0) and counterbalance d(0) densities are also obtained, and their dependence on Z is discussed. The present results for Z=55-103, together with the previous ones [J. Chem. Phys. 107, 8510 (1997); 108, 3424 (1998)] for Z=2-54, provide a compilation of accurate Hartree-Fock values of the electron-pair properties for the 102 neutral atoms in the periodic table. (C) 1999 American Institute of Physics. [S0021-9606(99)30644-9].