Abstract
Multireference configuration interaction calculations on about 40 electronic states of Be+ 2 are reported. The ground state X2Σ+ u (σ2 gσu) is bound, with R e = 4·25 a 0, ωe = 513 cm-1 and D e = 1·94 eV. Excited states showing a stronger bonding arise from the excitations σu → πu (12Πu) and σgσu → π2 u(4,2Σ- g, 2Σ+ g, 2Δg). Doubly excited 14Σ- g has the shortest R e (3·43 bohr), highest ωe (816 cm-1) and largest D e (4·16 eV) so far reported for any diatomic Be species. The existence in Be+ 2 of several strongly bound, doubly excited states is caused by the low energy of Be(sp) + Be+ (p) products. Most of the low-lying Rydberg members 3s, 3p and 3d of Be+ 2 have irregular potential curves (double-minima) because of avoided crossings with valence species. The Rydberg species 22Δg(σu → 3dδg), however, has a regular potential curve. The ionization potentials and Franck-Condon factors for Be2 → Be+ 2 transitions are reported. The adiabatic ionization potentials resulting from σu → ∞ (X1Σ+ g → X2Σ+ u) appears ...
Published Version
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