Calculations of static dipole polarizabilities of alkali dimers: prospects for alignment of ultracold molecules

The Journal of Chemical Physics
Johannes DeiglmayrO Dulieu

Abstract

The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge of their static dipole polarizability. In this paper, we computed the variations with internuclear distance and with vibrational index of the static dipole polarizability components of all homonuclear alkali dimers including Fr(2), and of all heteronuclear alkali dimers involving Li to Cs, in their electronic ground state and in their lowest triplet state. We use the same quantum chemistry approach as in our work on dipole moments [Aymar and Dulieu, J. Chem. Phys. 122, 204302 (2005)], based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective potentials for core polarization. Polarizabilities are extracted from electronic energies using the finite-field method. For the heaviest species Rb(2), Cs(2), and Fr(2) and for all heteronuclear alkali dimers, such results are presented for the first time. The accuracy of our results on atomic and molecular static dipole polarizabilities is discussed by comparing our values with the few available experimental data and ...Continue Reading

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Citations

Jan 10, 2012·The Journal of Chemical Physics·Jason N ByrdJohn A Montgomery
Nov 18, 2011·The Journal of Chemical Physics·Qiu-Feng Sun, Shi-Zhong Huang
Jul 2, 2010·The Journal of Chemical Physics·Warren T ZemkeWilliam C Stwalley
Aug 17, 2010·The Journal of Chemical Physics·Sebastien VillaumePatrick Norman
May 17, 2014·The Journal of Chemical Physics·Dmitry A FedorovSergey A Varganov
Jun 3, 2016·The Journal of Chemical Physics·Mario RakićHrvoje Skenderović
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Feb 4, 2016·Physical Chemistry Chemical Physics : PCCP·Johann V PototschnigWolfgang E Ernst
Aug 18, 2017·Physical Chemistry Chemical Physics : PCCP·Wojciech Grochala
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Oct 2, 2009·Physical Review Letters·Mikhail Lemeshko, Bretislav Friedrich
Jan 14, 2020·Physical Chemistry Chemical Physics : PCCP·S V KozlovA Zaitsevskii
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Aug 20, 2011·Physical Chemistry Chemical Physics : PCCP·Markus DebatinHanns-Christoph Nägerl
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Jul 19, 2011·Physical Chemistry Chemical Physics : PCCP·Philippe PellegriniMichèle Desouter-Lecomte
Dec 9, 2020·Physical Chemistry Chemical Physics : PCCP·Anna Dawid, Michał Tomza
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