Experimental and theoretical study of the electronic spectrum of BeAl

Jeremy M. Merritt, Vladimir E. Bondybey, Michael C. Heaven

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The electronic structure of BeAl was investigated by laser induced fluorescence and resonance enhanced multiphoton ionization spectroscopy. BeAl was formed by pulsed laser ablation of a Be/Al alloy in the presence of helium carrier gas, followed by a free jet expansion into vacuum. In agreement with recent ab initio studies, the molecule was found to have a 2Π 1/2 ground state. Transitions to two low lying electronic states, (2)2Π1/2(v′) ← X 2Π 1/2 (v″ = 0) and (1)2Δ(v′) ← X 2Π1/2 (v″ = 0,1), were observed and rotationally analyzed. An additional band system, identified as (4) 2Σ+(v′) ← X 2Π 1/2, was found in the 28 000-30 100 cm-1 energy range. This transition exhibited an unusual pattern of vibrational levels resulting from an avoided crossing with the (5)2Σ+ electronic state. New multi-reference configuration interaction calculations were carried out to facilitate the interpretation of the UV bands. An ionization energy of 48 124(80) cm-1 was determined for BeAl from photoionization efficiency (PIE) measurements. Fine structure in the PIE curve was attributed to resonances with Rydberg series correlating with vibrationally excited states of the BeAl+ ion. Analysis of this structure yielded a vibrational frequency of 240(20) cm-1 for the cation.

Original languageEnglish
Pages (from-to)5403-5411
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number35
StatePublished - 2008


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