Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry