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

Abstract The molecular structure of barium dibromide was determined by gas-phase electron diffraction, ab initio quantum chemical calculations, and joint electron diffraction/vibratonal spectroscopic analyses. All techniques yield consistently an unambiguously bent geometry. The following geometrical parameters were obtained: r g (Ba–Br) 2.911±0.006 A, r e (Ba–Br) 2.899±0.007 A, ∠ a Br–Ba–Br 137.0±2.5° and ∠ e Br–Ba–Br 137.1±4.9°.