On the stability of the singly and doubly charged beryllium trimers Be⁺₃ and Be⁺⁺₃

Abstract

Extensive multireference configuration interaction calculations were carried out to generate adiabatic potential energy surfaces for the electronic ground state of Be⁺ ₃ and Be⁺⁺ ₃. Resulting stability and other properties are investigated, showing that Be⁺ ₃ is stable in a linear symmetric equilibrium configuration with a bond length R _e = 2·28 Å and dissociation energy D _e = 1·16 eV, the associated electronic state being ²Σ⁺ _g. The doubly charged system Be⁺⁺ ₃ is found to be metastable due to relatively large and wide energy barriers. The corresponding local energy minimum occurs also in a linear symmetric geometry with R _e = 2·17 Å, but is unbound by 1·44eV. A WKB estimate for the tunnelling dissociation shows that the lifetime of Be⁺⁺ ₃ is sufficiently long to allow its experimental observation.

Additional information

Notes on contributors

H. Hogreve

Part of this work was done while at the Hahn-Meitner Institute Berlin and supported by the SFB 337 of the Deutsche Forschungsgemeinschaft.