A theoretical revisit to the lowest ionization potentials in metal-metal bonds.
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(δ) < IE(π) < IE(σ) in W(2)(hpp)(4), and IE(δ) < IE(σ) < IE(π) in Mo(2)(hpp)(4).
Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300, Taiwan.
I-Ya
IY
Chang
Jen-Shiang K
JS
Yu
D002412:Cations / Q000737:chemistry*; D003198:Computer Simulation; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
D002412:Cations; D008670:Metals