Projects per year
Abstract
In the present study the ground state as well as the lowest
4\Sigma+ state were determined for 16 AK-AKE molecules. (a)
Multireference configuration interaction calculations were carried out in order to
understand the bonding of diatomic alkali-alkaline earth (AK-AKE) molecules. The correlations between molecular properties (disociation energy, bond distances, electric dipole moment) and atomic properties (electronegativity, polarizability) will be discussed. A correlation between the dissociation energy and the dipole moment of the lowest 4\Sigma+ state was observed, while the dipole moment of the lowest 2\Sigma+ state does not show such a simple dependency. In this case an empirical relation could be established. The class of AK-AKE molecules was selected for this investigation due to their possible applications in ultracold molecular physics.
(a) J. V. Pototschnig, A. W. Hauser and W. E. Ernst, Phys. Chem. Chem. Phys., 2016,18, 5964-5973
4\Sigma+ state were determined for 16 AK-AKE molecules. (a)
Multireference configuration interaction calculations were carried out in order to
understand the bonding of diatomic alkali-alkaline earth (AK-AKE) molecules. The correlations between molecular properties (disociation energy, bond distances, electric dipole moment) and atomic properties (electronegativity, polarizability) will be discussed. A correlation between the dissociation energy and the dipole moment of the lowest 4\Sigma+ state was observed, while the dipole moment of the lowest 2\Sigma+ state does not show such a simple dependency. In this case an empirical relation could be established. The class of AK-AKE molecules was selected for this investigation due to their possible applications in ultracold molecular physics.
(a) J. V. Pototschnig, A. W. Hauser and W. E. Ernst, Phys. Chem. Chem. Phys., 2016,18, 5964-5973
Original language | English |
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Publication status | Published - 21 Jun 2016 |
Event | International Symposium on Molecular Spectroscopy - Illinois, Champaign, United States Duration: 20 Jun 2016 → 24 Jun 2016 |
Conference
Conference | International Symposium on Molecular Spectroscopy |
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Country/Territory | United States |
City | Champaign |
Period | 20/06/16 → 24/06/16 |
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