The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.
The code MULTIMODE is used in its reaction path version, along with ab initio potential energy and dipole moment surfaces introduced earlier, to predict the infrared spectra of both trans and cis forms of HOCO at temperatures 296 and 15 K. All six fundamentals are isolated for each isomer and temperature, and their main features examined, paying particular attention to the OH stretch fundamental, whose spectrum has been reported experimentally for trans-HOCO. The current spectra for cis-HOCO, while not of "spectroscopic" accuracy, should be sufficient to aid in new experimental efforts to record the spectrum of this isomer.
Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States.
Stuart
S
Carter
Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States.
Yimin
Y
Wang
Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States.
Joel M
http://orcid.org/0000-0001-9692-2672
JM
Bowman