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Abstract of [Han00]

[Han00]
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Spin-orbit effects on the transactinide p-block element monohydrides MH (M=element 113-118)

Young-Kyu Han, Cheolbeom Bae, Sang-Kil Son, and Yoon Sup Lee

J. Chem. Phys. 112, 2684–2691 (2000)

[bib][BibTeX][link]doi:10.1063/1.480842

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 7p orbitals. Spin-orbit interactions change the bond lengths of sixth-and seventh-row hydrides by -0.02 ~ +0.03Å and -0.21 ~ +0.21Å, respectively. Spin-orbit interactions usually elongate the bond lengths except for the molecules of the (p1/2)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 (7p3/2)1 configuration outside the inner (7p1/2)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 ~ +0.08eV and -2.18 ~ -0.23eV for sixth- and seventh-row hydrides, respectively. The dissociation energy of the (114)H molecule is merely 0.39eV, 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.

Tags: superheavy element, spin-orbit effect, ECP, RECP, KAIST


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