Tricationic metastability by symmetry restrictions: B₂(n+), n=3, 4

Hogreve, H. (2017): Tricationic metastability by symmetry restrictions: B₂(n+), n=3, 4. In: European Physical Journal D, Bd. 71, Nr. 1, 2

Abstract

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.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Mathematik, Informatik und Statistik > Mathematik
• Themengebiete: 500 Naturwissenschaften und Mathematik > 510 Mathematik
• ISSN: 1434-6060
• Sprache: Englisch