Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1083-1090 |
| Number of pages | 8 |
| Journal | Physical Review A |
| Volume | 13 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jan 1 1976 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics