Momentum density and Compton profile of TiCl4

A. Seth*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

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 languageEnglish (US)
Pages (from-to)1083-1090
Number of pages8
JournalPhysical Review A
Volume13
Issue number3
DOIs
StatePublished - Jan 1 1976

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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