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Journal of Chemical Physics / Volume 129 / Issue 6 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 129, 064309 (2008); http://dx.doi.org/10.1063/1.2960624 (13 pages)

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

Johannes Deiglmayr1, Mireille Aymar2, Roland Wester1, Matthias Weidemüller1, and Olivier Dulieu2

1Physikalisches Institut, Universität Freiburg, Hermann-Herder-Strasse 3, 79104 Freiburg, Germany
2Laboratoire Aimé Cotton, CNRS, Université Paris-Sud, Bât. 505, 91405 Orsay Cedex, France

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(Received 9 May 2008; accepted 26 June 2008; published online 12 August 2008)

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 Fr2, 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 Rb2, Cs2, and Fr2 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 elaborate calculations. We found that for all alkali pairs, the parallel and perpendicular components of the ground state polarizabilities at the equilibrium distance Re scale as (Re)3, which can be related to a simple electrostatic model of an ellipsoidal charge distribution. Prospects for possible alignment and orientation effects with these molecules in forthcoming experiments are discussed.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL METHOD
  3. ATOMIC STATIC POLARIZABILITIES
  4. STATIC POLARIZABILITY FUNCTIONS FOR HOMONUCLEAR ALKALI DIMERS
  5. STATIC POLARIZABILITIES FUNCTIONS FOR HETERONUCLEAR ALKALI DIMERS
  6. STATIC POLARIZABILITIES AT THE MOLECULAR EQUILIBRIUM DISTANCE
  7. AVERAGE POLARIZABILITIES AND THEIR ANISOTROPY FOR MOLECULAR VIBRATIONAL LEVELS
  8. CONCLUSION: PROSPECTS FOR ALIGNMENT OF ALKALI DIMERS BY EXTERNAL ELECTRIC FIELDS

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KEYWORDS and PACS

Keywords

alkali metals, ground states, laser cooling, molecular moments, polarisability, pseudopotential methods, quantum chemistry, triplet state, vibrational states

PACS

  • 31.15.-p

    Calculations and mathematical techniques in atomic and molecular physics

  • 37.10.Mn

    Slowing and cooling of molecules

  • 33.20.Tp

    Vibrational analysis

  • 33.15.Mt

    Rotation, vibration, and vibration-rotation constants

  • 33.15.Kr

    Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2960624

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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