Spectrum of beryllium dimer in ground X1Σg+ state

The calculations of the spectrum of vibrational-rotational bound states and new metastable states of the beryllium dimer in ground X1Σg+ state important for laser spectroscopy are presented. The problem is solved using the potential energy curves from [A.V. Mitin, Chem. Phys. Lett. 682, 30 (2017)] and [M. Lesiuk et al, Chem. Theory Comput. 15, 2470 (2019)], and the authors’ software package that implements the iteration Newton method and the high-accuracy finite element method. The efficiency of the proposed approach is demonstrated by the upper and lower estimates of the spectrum of vibrational-rotational bound states and, for the first time, rotational-vibrational metastable states with complex-valued energy eigenvalues (with negative imaginary parts of the order of (10−20÷6) cm−1) in the beryllium dimer. The existence of these metastable states is confirmed by calculating the corresponding scattering states with real-values resonance energies. © 2021 Elsevier Ltd