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

Johann Valentin Pototschnig, Andreas Hauser, Wolfgang E. Ernst

Research output: Contribution to conferenceAbstractResearch

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
Original languageEnglish
Publication statusPublished - 21 Jun 2016
EventInternational Symposium on Molecular Spectroscopy - Illinois, Champaign, United States
Duration: 20 Jun 201624 Jun 2016

Conference

ConferenceInternational Symposium on Molecular Spectroscopy
CountryUnited States
CityChampaign
Period20/06/1624/06/16

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alkalies
dipole moments
molecular physics
molecules
molecular properties
electric moments
electric dipoles
configuration interaction
dissociation
ground state
energy

Cite this

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 from International Symposium on Molecular Spectroscopy, Champaign, United States.

BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY. / Pototschnig, Johann Valentin; Hauser, Andreas; Ernst, Wolfgang E.

2016. Abstract from International Symposium on Molecular Spectroscopy, Champaign, United States.

Research output: Contribution to conferenceAbstractResearch

Pototschnig, JV, Hauser, A & Ernst, WE 2016, 'BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY' International Symposium on Molecular Spectroscopy, Champaign, United States, 20/06/16 - 24/06/16, .
Pototschnig JV, Hauser A, Ernst WE. BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY. 2016. Abstract from International Symposium on Molecular Spectroscopy, Champaign, United States.
Pototschnig, Johann Valentin ; Hauser, Andreas ; Ernst, Wolfgang E. / BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY. Abstract from International Symposium on Molecular Spectroscopy, Champaign, United States.
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abstract = "In the present study the ground state as well as the lowest4\Sigma+ state were determined for 16 AK-AKE molecules. (a)Multireference configuration interaction calculations were carried out in order tounderstand 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",
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