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Hogreve, H. (2017): Tricationic metastability by symmetry restrictions: B₂(n+), n=3, 4. In: European Physical Journal D, Vol. 71, No. 1, 2

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To explain the experimentally observed metastability of the trication B-2(3+), we study this system by various ab-initio methods. Whereas the electronic ground state X-2 Sigma(+)(u) of B(2)(3+)turns out to be unstable, the potential energy curves of the lowest excited state 1(2)Pi(u) and of the quartet state 1(4)Sigma(-)(g) form barriers that support quasi-bound vibronic states. The lifetimes of these states are not only determined by the respective (dissociative) tunnelling rates, but also by possible radiative electronic transitions and predissociation via spin-orbit coupling, where the latter furnish the decisive decay mechanism for the low-lying vibronic levels. In case of the quadruply charged system B-2(4+), our computations do not predict any metastable states in the low-lying electronic spectrum. The deviation from a purely Coulombic repulsive behaviour in B-2(4+) is quantified by fitting the potential energy curves to a modified Murrell-Sorbie function.

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