A theoretical revisit to the lowest ionization potentials in metal-metal bonds

I. Ya Chang, Jen-Shiang Yu*

*Corresponding author for this work

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

The ties that bind: The electrostatic potential of quadruply bonded W 2(hpp)4 and its cation support the idea that the very low ionization energies are due to excitations from the metal-metal bonding core. Theoretical MRCI computations based on CASSCF orbitals show that the relativistic effect influences the lowest four ionization energies, leading to distinct IE sequences: IE < IEπ < IE in W 2(hpp)4, and IE < IE < IEπ in Mo 2(hpp)4.

Original languageEnglish
Pages (from-to)9189-9193
Number of pages5
JournalChemistry - A European Journal
Volume18
Issue number30
DOIs
StatePublished - 23 Jul 2012

Keywords

  • ionization potentials
  • metal-metal bonds
  • multi-reference configuration interactions
  • quadruple bonds
  • relativistic effects

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