0469765 - ÚOCHB 2017 RIV US eng J - Článek v odborném periodiku
Špirko, Vladimír
Morphing ab initio potential energy curve of beryllium monohydride.
Journal of Molecular Spectroscopy. Roč. 330, Dec (2016), s. 89-95. ISSN 0022-2852. E-ISSN 1096-083X
Institucionální podpora: RVO:61388963
Klíčová slova: beryllium monohydride * potential energy function * reduced potential * homotopic morphing
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.618, rok: 2016 ; AIS: 0.494, rok: 2016
DOI: https://doi.org/10.1016/j.jms.2016.08.009

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.
Trvalý link: http://hdl.handle.net/11104/0267562