A variationally calculated room temperature line-list for H2O2 =============================================================================== A variationally calculated room temperature line-list for H2O2 doi:10.1016/j.jms.2015.10.004 Abstract: A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Małyszek 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. Description: The data are in two parts. The first, 1H2-16O2_room.states contains a list of rovibrational states. Each state is labelled with: six normal mode vibrational quantum numbers the torsional symmetry number (tau) and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma and the running number in the same J,Gamma block. In addition there are six local mode vibrational numbers and the largest coefficient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 100 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range and the upper frequency limit; thus the 1H2-16O2_room_00500-00600.trans file contains all the transitions in the frequency range 500-600cm-1 but not including 600cm-1. The transition files 1H2-16O2_room_xxxxx-yyyyy.trans contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. File Summary: ------------------------------------------------------------------------------- FileName Explanations ------------------------------------------------------------------------------- ReadMe.dat This file 1H2-16O2_room.states labelled rovibrational states 1H2-16O2_room_xxxxx-yyyyy.trans 80 Transition files (Einstein coefficients, 1/s) divided into 100 cm-1 frequency pieces. The transitions are sorted according with wavenumber. xxxxx is the lower wavenumber bound, yyyyy is the upper wavenumber limit. See below for the description of columns. ------------------------------------------------------------------------------- Byte-by-byte description of file: 1H2-16O2_room_xxxxx-yyyyy.trans ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- i" Upper state ID 14- 25 i12 --- i' Lower state ID 27- 36 e10.4 s-1 A Einstein A-coefficient of the transition ------------------------------------------------------------------------------- Byte-by-byte description of files: 1H2-16O2_room.states ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- i State ID, non-negative integer index, starting at 1 14- 25 f12.6 cm-1 E State energy term value in cm-1 27- 32 i6 --- g Total state degeneracy 34- 40 i7 --- J [0/40] J-quantum number J$ is the total angular momentum excluding nuclear spin 42- 46 i5 --- G [1/8] Total symmetry in D_2h_(M), Gamma = A_1g_,A_1u_,B_1g_,B_1u_,B_2g_,B_2u_,B_3g_,B_3u_ 48- 50 i3 --- v1 [0/16] normal mode vibrational quantum number 52- 54 i3 --- v2 [0/8] normal mode vibrational quantum number 56- 58 i3 --- v3 [0/8] normal mode vibrational quantum number 60- 62 i3 --- v4 [0/14] torsional excitation quantum number 64- 66 i3 --- v5 [0/14] normal mode vibrational quantum number 68- 71 i3 --- v6 [0/16] normal mode vibrational quantum number 73- 75 i3 --- t [0/16] torsional symmetry number 77- 79 i3 --- Gv [1/8] D_2h_(M) vi. symmetry Gamma(v) (local mode) 81- 85 i4 --- Ja [0/70] Total angular momentum quantum number, the same as J at 34-39 87- 89 i3 --- K [0/70] Projection of J on axis of molec. symmetry 90- 92 i3 --- Pr [0/1] Rotational parity 94- 98 i5 --- Gr [1/8] D_2h_(M) rot. symmetry Gamma(v) (local mode) 100-107 i8 --- N(Bl) [1/67238] Reference number in the polyad 109-112 f4.2 --- C2 [0.0/1.00] Square of the largest coefficient 114-116 i3 --- n1 [0/16] Local mode vibrational quantum number 118-120 i3 --- n2 [0/8] Local mode vibrational quantum number 122-124 i3 --- n3 [0/8] Local mode vibrational quantum number 126-128 i3 --- n4 [0/42] Local mode vibrational quantum number 130-132 i3 --- n5 [0/14] Local mode vibrational quantum number 134-136 i3 --- n6 [0/16] Local mode vibrational quantum number ------------------------------------------------------------------------------- Contacts: A. F. Al-Refaie ahmed.al-refaie.12@ucl.ac.uk S.N. Yurchenko, s.yurchenko@ucl.ac.uk J. Tennyson, j.tennyson@ucl.ac.uk ===============================================================================