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Dostęp zamkniętyAb initio Potential Energy Curve for the Ground State of Beryllium Dimer
| dc.abstract.en | This work concerns ab initio calculations of the complete potential energy curve and spectroscopic constants for the ground state X1Σg+ of the beryllium dimer, Be2. High accuracy and reliability of the results is one of the primary goals of the paper. To this end, we apply large basis sets of Slater-type orbitals combined with high-level electronic structure methods including triple and quadruple excitations. The effects of the relativity are also fully accounted for in the theoretical description. For the first time the leading-order quantum electrodynamics effects are fully incorporated for a many-electron molecule. Influence of the finite nuclear mass corrections (post-Born–Oppenheimer effects) turns out to be completely negligible for this system. The predicted well-depth (De = 934.6 ± 2.5 cm–1) and the dissociation energy (D0 = 807.7 cm–1) are in a very good agreement with the most recent experimental data. We confirm the existence of the weakly bound twelfth vibrational level [Patkowski et al. Science2009, 326, 1382] that it lies just below the onset of the continuum. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Lesiuk, Michał |
| dc.contributor.author | Balcerzak, Justyna |
| dc.contributor.author | Musiał, Monika |
| dc.contributor.author | Moszyński, Robert |
| dc.contributor.author | Przybytek, Michał |
| dc.date.accessioned | 2024-01-24T15:36:57Z |
| dc.date.available | 2024-01-24T15:36:57Z |
| dc.date.issued | 2019 |
| dc.description.finance | Nie dotyczy |
| dc.description.number | 4 |
| dc.description.volume | 15 |
| dc.identifier.doi | 10.1021/ACS.JCTC.8B00845 |
| dc.identifier.issn | 1549-9618 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/100145 |
| dc.identifier.weblink | https://pubs.acs.org/doi/10.1021/acs.jctc.8b00845 |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Journal of Chemical Theory and Computation |
| dc.relation.pages | 2470-2480 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |