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  4. Theoretical and experimental study of the IR spectrum of the BrHI and BrDI anions
 
conference paper

Theoretical and experimental study of the IR spectrum of the BrHI and BrDI anions

Xie, Tiao
•
Kaledin, Alexey L.
•
Bowman, Joel M.
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2004
Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004

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)]

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Type
conference paper
Author(s)
Xie, Tiao
Kaledin, Alexey L.
Bowman, Joel M.
Carter, Stuart
Nee, Matthew J.
Neumark, Daniel M.
Osterwalder, Andreas  
Asmis, Knut
Date Issued

2004

Published in
Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004
Start page

PHYS

End page

528

Note

Cherry L. Emerson Center of Scientific Computation and Department of Chemistry,Emory University,Atlanta,GA,USA.

Conference; Meeting Abstract

written in English.

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SCI-SB-AO  
Available on Infoscience
April 1, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/49070
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