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- W2011920871 abstract "Ab-initio SCF and CI calculations of the platinum, silver, copper, lithium and palladium dihydrides are reported. A Mulliken population analysis gives a coherent description of the metal—hydrogen bonds as well as for the charge transfers of each molecule. The main result is the participation of the transition metal d-orbitals and specifically through an interaction of dyz with the σ* state of H2. This interaction back-donates the charge to the hydrogens and reverts the early charge flow to the metal atom. Also it is the only interaction observable on the PdH2 molecule, explaining the stability of this closed shell-(Pd: 4d10 1A1)—closed shell(H2: 1s2 1Σg+) system. The absence of an internal d-shell in Li also explains the thermodynamical instability of the ground state LiH2 molecule." @default.
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- W2011920871 date "1986-02-01" @default.
- W2011920871 modified "2023-10-14" @default.
- W2011920871 title "Molecular orbital study of metal dihydride complexes. SCF and CI studies of Li-, Cu-, Pd-, Ag- and Pt-H2 systems" @default.
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- W2011920871 doi "https://doi.org/10.1016/0166-1280(86)80048-3" @default.
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