Morphing ab initio potential energy curve of beryllium monohydride
Abstract
Effective (mass-dependent) potential energy curves of the ground electronic states of 9BeH, 9BeD, and 9BeT 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 Jenč (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.
- Publication:
-
Journal of Molecular Spectroscopy
- Pub Date:
- December 2016
- DOI:
- 10.1016/j.jms.2016.08.009
- Bibcode:
- 2016JMoSp.330...89S
- Keywords:
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- Beryllium monohydride;
- Potential energy function;
- Reduced potential;
- Homotopic morphing