Electronic Structure of Tungsten Hexacarbonyl
Elsevier B. V.
Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)6 molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.
C.Y. Yang, R. Arratia-Perez, and J.P. Lopez, “Electronic Structure of Tungsten Hexacarbonyl,” Chemical Physics Letters 107, 112-116 (1984).