Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: application to H{sub 2}O{sub 2}.

Journal Article · Sat Jan 01 00:00:00 EST 2011 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.3604935· OSTI ID:1024102

Carter, S; Sharma, A R; Bowman, J M ^[1]

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1. Chemical Sciences and Engineering Division

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: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC02-06CH11357
• OSTI ID: 1024102
• Report Number(s): ANL/CSE/JA-70757; TRN: US201119%%100
• Journal Information: J. Chem. Phys., Vol. 135, Issue 2011
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DIPOLE MOMENTS
DIPOLES
HYDROGEN PEROXIDE
MOLECULES
POTENTIAL ENERGY