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BibTeX file of [Han00] [show it without abstract]

@article{Han00,
    author={Young-Kyu Han and Cheolbeom Bae and Sang-Kil Son and Yoon Sup Lee},
    title={Spin-orbit effects on the transactinide $p$-block element monohydrides {MH} ({M}=element 113-118)},
    journal={J. Chem. Phys.},
    volume={112},
    pages={2684--2691},
    year={2000},
    number={6},
    keywords={superheavy element; spin-orbit effect; ECP; RECP; KAIST;},
    url={https://doi.org/10.1063/1.480842},
    doi={10.1063/1.480842},
    abstract={Spin-orbit effects on the bond lengths and dissociation energies of sixth-and seventh-row $p$-block element monohydrides MH(M=Tl--Rn and element 113--118) are evaluated using relativistic effective core potentials at the coupled-cluster level of theory. Spin-orbit effects play a dominant role in the determination of molecular properties for the seventh-row hydrides. Spin-orbit effects on the bond lengths and dissociation energies of seventh-row hydrides are qualitatively similar to, but substantially larger than those of the sixth-row homologues due to the enormous spin-orbit splitting of 7$p$ orbitals. Spin-orbit interactions change the bond lengths of sixth-and seventh-row hydrides by $-0.02 \sim +0.03$\AA and $-0.21 \sim +0.21$\AA, respectively. Spin-orbit interactions usually elongate the bond lengths except for the molecules of the (p$_{1/2}$)$^1$-valence atoms, i.e., TlH and (113)H. The maximum elongation is predicted for (115)H where the element 115(eka-bismuth) has the (7p$_{3/2}$)$^1$ configuration outside the inner (7p$_{1/2}$)$^2$ closed-shell. The spin-orbit coupling weakens the bondings between the heavy element and the hydrogen except for BiH and changes the dissociation energies by $-0.71 \sim +0.08$eV and $-2.18 \sim -0.23$eV for sixth- and seventh-row hydrides, respectively. The dissociation energy of the (114)H molecule is merely $0.39$eV, because the element 114(eka-lead) has a closed-shell electronic structure in the $jj$-coupling scheme. The bonding between the element 118(eka-radon), which is another closed-shell atom, and hydrogen is very weak and can be regarded as a pure van der Waals bond. But with highly electronegative elements the element 118 seems to form more stable compounds than other closed-shell atoms such as the element 112(eka-mercury) or the element 114.} }

Young-Kyu Han, Cheolbeom Bae, Sang-Kil Son, and Yoon Sup Lee, Spin-orbit effects on the transactinide p-block element monohydrides MH (M=element 113-118), J. Chem. Phys. 112, 2684–2691 (2000) [abstract][abstract][link]doi:10.1063/1.480842


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