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A Theoretical Revisit to the Lowest Ionization Potentials in Metal–Metal Bonds

Authors

  • Dr. I-Ya Chang,

    1. Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan), Fax: (+886) 3-5729288
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  • Prof. Dr. Jen-Shiang K. Yu

    Corresponding author
    1. Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan), Fax: (+886) 3-5729288
    2. Institute of Bioinformatics and Systems Biology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan)
    • Department of Biological Science and Technology, National Chiao Tung University, No. 75, Po-Ai Street, Hsinchu City 300 (Taiwan), Fax: (+886) 3-5729288
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Abstract

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The ties that bind: The electrostatic potential of quadruply bonded W2(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: IEδ < IEπ < IEσ in W2(hpp)4, and IEδ < IEσ < IEπ in Mo2(hpp)4.

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