Morphing ab initio potential energy curve of beryllium monohydride

Abstrakt

Effective (mass-dependent) potential energy curves of the ground electronic states of (BeH)-Be-9, (BeD)-Be-9, and (BeT)-Be-9 are constructed by morphing a very accurate MR-ACPF ab initio potential of Koput (2011) within the framework of the reduced potential energy curve approach of Jenc (1983). The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data.

The resulting potential energy curves provide a fairly quantitative reproduction of the fitted data. This allows for a reliable prediction of the so-far unobserved molecular states in terms of only a small number of fitting parameters.

Klíčová slova

• Beryllium monohydride
• Potential energy function
• Reduced potential
• Homotopic morphing