The ground-state momentum density ρ(p→) and Compton profile S(k→,ω) of TiCl4 have been calculated. Molecular-orbital (MO) wave functions were obtained in the Hartree-Fock-Slatter (HFS) model by use of the discrete variational method. Results for MO wave functions are compared with atomic superposition models based on Hartree-Fock and HFS atomic eigenfunctions. Shifts in spherical average momentum density and Compton profile owing to chemical bonding are examined; the symmetry and magnitude of the anisotropy is studied. Following the spherical-harmonic analysis of Mijnarends, we discuss practical methods for obtaining (lm) components of S; simple expressions for certain moments of the anisotropic density are given.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics