Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry

Sascha Schäfer, Max Mehring, Rolf Schäfer, and Peter Schwerdtfeger
Phys. Rev. A 76, 052515 – Published 29 November 2007

Abstract

The dielectric response to an inhomogeneous electric field has been investigated for Ba and Ba2 within a molecular beam experiment. The ratio of the polarizabilities per atom of Ba2 and Ba is determined to be 1.30±0.13. The experimental result is compared to a high level ab initio quantum chemical coupled cluster calculation with an energy-consistent scalar relativistic small-core pseudopotential for Ba. For the barium atom a polarizability of 40.82Å3 is obtained and the isotropic value of the polarizability calculated for Ba2 is 97.88Å3, which is in good agreement with the experimental results, demonstrating that a quantitative understanding of the interaction between two closed-shell heavy element metal atoms has been achieved.

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  • Received 17 August 2007

DOI:https://doi.org/10.1103/PhysRevA.76.052515

©2007 American Physical Society

Authors & Affiliations

Sascha Schäfer*, Max Mehring, and Rolf Schäfer

  • Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany

Peter Schwerdtfeger

  • Center of Theoretical Chemistry and Physics, Institute of Advanced Studies and the Institute of Fundamental Science, Massey University (Auckland Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand

  • *Corresponding author.

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Vol. 76, Iss. 5 — November 2007

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