The molecular structure of barium dibromide: an electron diffraction and quantum chemical study

The molecular structure of barium dibromide was determined by gas-phase ele ctron diffraction, ab initio quantum chemical calculations, and joint elect ron diffraction/vibratonal spectroscopic analyses. All techniques yield con sistently an unambiguously bent geometry. The following geometrical paramet ers were obtained: r(g)(Ba-Br) 2.911 +/- 0.006 Angstrom, r(e)(Ba-Br) 2.899 +/- 0.007 Angstrom, angle Br-a-Ba-Br 137.0 +/- 2.5 degrees and angle Br-e-B a-Br 137.1 +/- 4.9 degrees. (C) 2001 Elsevier Science B.V. All rights reser ved.