Electronic structure of tungsten hexacarbonyl

Cary Y. Yang, Ramiro Arratia-Perez, Jesus P. Lopez

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)112-116
Number of pages5
JournalChemical Physics Letters
Volume107
Issue number2
DOIs
Publication statusPublished - 25 May 1984

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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