Morphing the ground state potential of the hydrogen-bonded complex HBrHBr Academic Article uri icon

abstract

  • Rotational-tunneling transitions including quadrupole substructure in H79Br-H79Br, H79Br-H81Br, and H 81Br-H81Br have been recorded and assigned. When combined with previously recorded rovibrational infrared and microwave data, this provides a basis for optimizing a ground state four-dimensional morphed potential with quantifiable uncertainties. The determined potential minimum has a value V = -644.0 cm-1 at the geometry R = 4.04 , 1 = 16.9, 2 = 108.3, and = 180.0. The peak of the minimum energy path between the two equivalent minima occurs at V = -571.2 cm-1, leading to a barrier height of 72.8 cm-1. 2005 Elsevier B.V. All rights reserved.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • McElmurry, B. A., Lucchese, R. R., Bevan, J. W., Belov, S. P., & Leonov, I. I.

citation count

  • 9

complete list of authors

  • McElmurry, BA||Lucchese, RR||Bevan, JW||Belov, SP||Leonov, II

publication date

  • May 2005