Bonding of alkali-alkaline earth molecules in the lowest Σ+ states of doublet and quartet multiplicity
Pototschnig, Johann V.
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https://hdl.handle.net/2142/91255
Description
Title
Bonding of alkali-alkaline earth molecules in the lowest Σ+ states of doublet and quartet multiplicity
Author(s)
Pototschnig, Johann V.
Contributor(s)
Ernst, Wolfgang E.
Hauser, Andreas W.
Issue Date
2016-06-21
Keyword(s)
Fundamental interest
Abstract
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In the present study the ground state as well as the lowest $^4\Sigma^+$ state were determined for 16 AK-AKE molecules.\footnote{ J. V. Pototschnig, A. W. Hauser and W. E. Ernst, Phys. Chem. Chem. Phys., 2016,18, 5964-5973}
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.
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