TY  - JOUR
ID  - discovery1474689
N2  - A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Ma?yszek 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.
SN  - 0022-2852
UR  - http://dx.doi.org/10.1016/j.jms.2015.10.004
JF  - Journal of Molecular Spectroscopy
KW  - Hydrogen peroxide
KW  -  Dipole moment
KW  -  Infrared
KW  -  Transition dipole
KW  -  Vibration
KW  -  HOOH
KW  -  Intensity
KW  -  Variational calculations
A1  - Al-Refaie, AF
A1  - Ovsyannikov, RI
A1  - Polyansky, OL
A1  - Yurchenko, SN
A1  - Tennyson, J
TI  - A variationally calculated room temperature line-list for H2O2
EP  - 90
AV  - public
VL  - 318
Y1  - 2015/12//
SP  - 84
N1  - © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
ER  -