AI Article Synopsis
- Alkaline-earth monohalides, like magnesium monohalides (MgCl, MgBr, MgI), are useful compounds, but their electronic structures and cations are not well understood.
- This study uses advanced ab-initio calculations to analyze these compounds, focusing on their spectroscopic constants, vibrational properties, and dissociation energies.
- The research also examines electric charge distributions and calculates factors related to laser cooling experiments, enhancing the understanding of these compounds' behavior in various applications.
Article Abstract
Alkaline-earth monohalides are popular compounds that are used in various applications. Little is known, however, in terms of electronic structure, about their cations and their low-lying electronic states. We present in this work electronic structure ab-initio calculations based on multireference configuration interaction plus Davidson correction of three magnesium monohalides and their cations (MgCl, MgBr, MgI, MgCl, MgBr, and MgI). We determine the spectroscopic constants , , ω, , and α and the dissociation energies for their bound states. Additionally, we investigate their vibrational properties by calculating the vibrational eigenvalue , the rotational constant , and the centrifugal distortion constant . We additionally study the electric charge distribution of several states by determining their permanent dipole moment and transition dipole moment curves. Finally, we calculate the Franck-Condon factors and the radiative lifetimes as precursors for laser cooling experiments.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6933579 | PMC |
| http://dx.doi.org/10.1021/acsomega.9b02486 | DOI Listing |
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