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

Johann Valentin Pototschnig; Andreas Hauser; Wolfgang E. Ernst

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

Originalsprache	englisch
Publikationsstatus	Veröffentlicht - 21 Juni 2016
Veranstaltung	International Symposium on Molecular Spectroscopy - Illinois, Champaign, USA / Vereinigte Staaten Dauer: 20 Juni 2016 → 24 Juni 2016

Konferenz

Konferenz	International Symposium on Molecular Spectroscopy
Land/Gebiet	USA / Vereinigte Staaten
Ort	Champaign
Zeitraum	20/06/16 → 24/06/16

Andere Dateien und Links

http://isms.illinois.edu/

Cluster als Materialbausteine - Erzeugung und Charakterisierung neuartiger Materialbausteine für die Nanotechnologie: Aufbau von Komponenten aus einzelnen Atomen und Molekülen bei tiefer Temperatur
Mayrhofer-Reinhartshuber, M., Lackner, F., Koch, M. & Ernst, W.
1/02/11 → 31/01/14
Projekt: Forschungsprojekt

Dieses zitieren

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

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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note = "International Symposium on Molecular Spectroscopy ; Conference date: 20-06-2016 Through 24-06-2016",

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T1 - BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY

AU - Pototschnig, Johann Valentin

AU - Hauser, Andreas

AU - Ernst, Wolfgang E.

PY - 2016/6/21

Y1 - 2016/6/21

N2 - 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

AB - 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

UR - http://isms.illinois.edu/

M3 - Abstract

T2 - International Symposium on Molecular Spectroscopy

Y2 - 20 June 2016 through 24 June 2016

ER -

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

Abstract

Konferenz

Andere Dateien und Links

Fingerprint

Projekte

Cluster als Materialbausteine - Erzeugung und Charakterisierung neuartiger Materialbausteine für die Nanotechnologie: Aufbau von Komponenten aus einzelnen Atomen und Molekülen bei tiefer Temperatur

Dieses zitieren