Abstract
The geometries and electronic structure of molecular ions containing helium (He) atoms complexed to sodium (Na), magnesium (Mg) and aluminium (Al) cations have been studied computationally using density functional and wavefunction-based methods. The complexation of He atoms depends on the charge on the metal centre. While complexation with Na + and Mg 2+ is very weak, that with Al 3+ is found to be strong. The highest coordination number (N) for AlHe 3+ N is found to be 11, which is a true minimum in the potential energy surface. Topological analysis within the realm of quantum theory of atoms in molecules reveals closed-shell interaction in these systems.
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