Weak bonding of the hydrogen molecule by the S-state lanthanide ions Eu + , Yb + and Lu + from ab initio calculations
作者： Alexei A. Buchachenko , Denis G. Artiukhin
DOI: 10.1016/J.CPLETT.2020.137812
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摘要: Abstract The complexes formed by the singly-charged S-state lanthanide ions Eu+, Yb+ and Lu+ with hydrogen molecule are investigated using ab initio coupled cluster CCSD(T) method effective core potential all-electron descriptions of lanthanides. Equilibrium structures, two-dimensional interaction energy surfaces variational energies lowest rovibrational levels obtained. Three considered qualitatively similar exhibit weak bonding perturbation fragment, as well strong vibrational anharmonicity.
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