BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY

Johann Valentin Pototschnig, Andreas Hauser, Wolfgang E. Ernst

Publikation: KonferenzbeitragAbstractForschung

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
Originalspracheenglisch
PublikationsstatusVeröffentlicht - 21 Jun 2016
VeranstaltungInternational Symposium on Molecular Spectroscopy - Illinois, Champaign, USA / Vereinigte Staaten
Dauer: 20 Jun 201624 Jun 2016

Konferenz

KonferenzInternational Symposium on Molecular Spectroscopy
LandUSA / Vereinigte Staaten
OrtChampaign
Zeitraum20/06/1624/06/16

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Pototschnig, J. V., Hauser, A., & Ernst, W. E. (2016). BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY. Abstract von International Symposium on Molecular Spectroscopy, Champaign, USA / Vereinigte Staaten.