Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: Application to H2O2

Carter, Stuart; Sharma, Amit R.; Bowman, Joel M.

doi:10.1063/1.3604935

Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: Application to H₂O₂

Journal Article · Thu Jul 07 00:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3604935· OSTI ID:1124183

Carter, Stuart ^[1]; Sharma, Amit R. ^[2]; Bowman, Joel M. ^[3]

University of Reading 1 Department of Chemistry, , Reading RG6 2AD, England; Emory University
Argonne National Laboratory 2 Chemical Sciences and Engineering Division, , Argonne, Illinois 60439, USA
Emory University 3 Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, , Atlanta, Georgia 30322, USA

We report rigorous calculations of rovibrational energies and dipole transition intensities for hydrogen peroxide using a new version of MULTIMODE as applied to molecules with torsional (reaction path) motion. The key features which permit such calculations for moderately sized polyatomic molecules of this general type are briefly described. A previous, accurate potential energy surface and a new high-level ab initio dipole moment surface are employed in these calculations. Detailed comparisons are made with high-resolution experimental spectral intensities from the HITRAN database.

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)

DOE Contract Number:: FG02-07ER54914

OSTI ID:: 1124183

Report Number(s):: DOE-Emory-DE-FG02-07ER54914-06; 5-22145

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 135; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

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