The self-consistent-field (SCF-$X\alpha$-SW) method has been used to study the electronic structure of TiH, ${\mathrm{Ti}}_2$, and Ti chains of five and ten atoms. Relative $s$-, $p$-, and $d$-orbital occupancies are considered, and charge densities and eigenvalue spectra are reported for several low-lying states of each system. The possible validity of a localized-$3d$-electron model is investigated by performing constrained SCF calculations; the results show no major discrepancies with the unconstrained calculations on ${\mathrm{Ti}}_{10}$.

• Received 21 December 1978

DOI:https://doi.org/10.1103/PhysRevB.20.1353