A variationally calculated room temperature line-list for H2O2

作者：Al Refaie Ahmed F; Ovsyannikov Roman I; Polyansky Oleg L; Yurchenko Sergei N; Tennyson Jonathan^*

来源：Journal of Molecular Spectroscopy, 2015, 318: 84-90.

DOI：10.1016/j.jms.2015.10.004

• Hydrogen peroxide
• Dipole moment
• Infrared
• Transition dipole
• Vibration
• HOOH
• Intensity
• Variational calculations

A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Malyszek and Koput (2013) with a small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab initio dipole moment surface (CCSD(T)-f12b/aug-cc-pv (T+d)Z). In order to improve further the ab initio accuracy, the vibrational band centers were shifted to match experimental values when available. The line list covers the wavenumber region up to 8000 cm(-1) with the rotational excitations J <= 40. Room temperatures synthetic spectra of H2O2 are generated and compared to the spectra from the HITRAN and PNNL-IR databases showing good agrement.

• 出版日期2015-12