Theoretical and experimental study of the IR spectrum of the BrHI and BrDI anions
A new potential energy surface and dipole moment surface were constructed for BrHI- by a 3-D spline interpolation of ab initio data at the MRCI/aVQZ level of theory and basis set, with ECP's for the halogens. "Exact"vibrational calcns. were performed on this potential energy surface for BrH(D)I- using two very different codes. The asym. stretch and bending modes are found to be strongly coupled, and are shown to be in close 1:2 Fermi resonance. This is verified by a simple de-perturbation of the wavefunctions. The IR transition probabilities were also obtained by integrating dipole moment matrix elements over both vibrational and rotational coordinates. Excellent agreement was found with the recently measured IR spectrum of BrH(D)I- using the Ar-messenger technique by Neumark and co-workers. [on SciFinder (R)]
Cherry L. Emerson Center of Scientific Computation and Department of Chemistry,Emory University,Atlanta,GA,USA.
Conference; Meeting Abstract
written in English.
Record created on 2010-04-01, modified on 2016-08-08