Issue 8, 2016

Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules

Abstract

We investigate the properties of alkali–alkaline earth diatomic molecules in the lowest Σ+ states of the doublet and quartet multiplicity by ab initio calculations. In all sixteen cases studied, the permanent electric dipole moment points in opposite directions for the two spin states. This peculiarity can be explained by molecular orbital theory. We further discuss dissociation energies and bond distances. We analyze trends and provide an empirically motivated model for the prediction of the permanent electric dipole moment for combinations of alkali and alkaline earth atoms not studied in this work.

Graphical abstract: Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules

Supplementary files

Article information

Article type
Paper
Submitted
29 Oct 2015
Accepted
27 Jan 2016
First published
27 Jan 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 5964-5973

Author version available

Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules

J. V. Pototschnig, A. W. Hauser and W. E. Ernst, Phys. Chem. Chem. Phys., 2016, 18, 5964 DOI: 10.1039/C5CP06598D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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