Ab initio investigation on the low-lying electronic states of magnesium antimonide
| Autor: | Nian Lu, Weibin Zhang, Yuanyuan Jin, Ning Wang, Song Li, Ming-Jie Wan, Chuanzhao Zhang |
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| Rok vydání: | 2019 |
| Předmět: |
Chemistry
Ab initio 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Potential energy Diatomic molecule Atomic and Molecular Physics and Optics Dissociation (chemistry) 0104 chemical sciences Analytical Chemistry Dipole Antimonide Molecule Atomic physics 0210 nano-technology Instrumentation Spectroscopy |
| Zdroj: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 224 |
| ISSN: | 1873-3557 |
| Popis: | The twelve Λ-S electronic states of the first four dissociation limits of the MgSb molecule have been examined at the icMRCI+Q level employing basis sets of quintuple-ζ quality. The potential energy curves, vibrational levels and spectroscopic constants of the species have been investigated. The permanent dipole moments of the interested states are derived, and the transition dipole moments, Einstein emission coefficients, radiation lifetimes and Franck-Condon factors between selected states are also determined. Four Λ-S states of the first two dissociation limits split into seven Ω states under the effect of spin-orbit coupling. Characterizations of the MgSb low-lying Ω states are performed for the first time. In addition, the results and relevant data provided in this work on MgSb are compared with the antimony-IIA group and magnesium-VA group diatomic species. It is anticipated that this work will shed some light on further investigations of MgSb and other antimony-IIA group systems. |
| Databáze: | OpenAIRE |
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