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Abstract
We investigate the properties of alkali–alkaline earth diatomic molecules in the lowest Σ+ states of the doublet and quartet multiplicity by ab initio calculations. In all sixteen cases studied, the permanent electric dipole moment points in opposite directions for the two spin states. This peculiarity can be explained by molecular orbital theory. We further discuss dissociation energies and bond distances. We analyze trends and provide an empirically motivated model for the prediction of the permanent electric dipole moment for combinations of alkali and alkaline earth atoms not studied in this work.
Original language | English |
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Pages (from-to) | 5964-5973 |
Journal | Physical Chemistry, Chemical Physics |
Volume | 18 |
DOIs | |
Publication status | Published - 27 Jan 2016 |
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Basic - Fundamental (Grundlagenforschung)
- Theoretical
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Dive into the research topics of 'Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules'. Together they form a unique fingerprint.Projects
- 1 Finished
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Cluster als Materialbausteine - Clusters as building blocks for new materials - Generation and characterization of nanosized building blocks for new materials: bottom-up formation from single atoms and molecules at low temperature
Mayrhofer-Reinhartshuber, M., Lackner, F., Koch, M. & Ernst, W.
1/11/10 → 31/10/14
Project: Research project