The APTY line list for 1H2-16O2 =============================================================================== ExoMol line lists XV: A new hot line list for hydrogen peroxide Ahmed F. Al-Refaie, Oleg L. Polyansky, Roman I. Ovsyannikov, Jonathan Tennyson and Sergei N. Yurchenko, MNRAS 2016 Abstract: An accurate line list for formaldehyde applicable to temperatures up to T = 1500 K is presented. An empirical potential energy and ab initio dipole moment surfaces are used as the input to nuclear motion program TROVE. The resulting line list, referred to as APTY, contains 10.3 million rotational-vibrational states and around 10 billion transition frequencies. Each transition includes associated Einstein- A coefficients and absolute transition intensities, for wavenumbers up to 6000 cm−1 and rotational excitations up to J = 70. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database. These spectra show excellent agreement with experimental spectra and highlight the gaps and limitations of the HITRAN data. The full line list is available from the CDS database as well as at via www.exomol.com. Description: The data are in two parts. The first, 1H2-16O2__APTY.states contains a list of rovibrational states. Each state is labelled with: six normal mode vibrational quantum numbers, the torsional symmetry 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 60 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__APTY__0500-0600.trans file contains all the transitions in the frequency range 500-600cm-1 but not including 600cm-1. The transition files 1H2-16O2__APTY__xxxx-yyyy.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__APTY.states labelled rovibrational states 1H2-16O2__APTY__xxxx-yyyy.trans 60 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__APTY__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__APTY.states ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- i State ID, non-negative integer index, starting at 1 14- 25 i12 cm-1 E State energy term value in cm-1 27- 32 i6 --- g Total state degeneracy 34- 40 i7 --- J [0/85] 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_g_,A_u_,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] normal mode torsional excitation quantum number 64- 66 i3 --- v5 [0/14] normal mode vibrational quantum number 68- 70 i3 --- v6 [0/16] normal mode vibrational quantum number 72- 74 i3 --- tau [1/4] normal mode torsional symmetry quantum number 76- 78 i3 --- Gv [1/4] D_2h_(M) vi. symmetry Gamma(v) (local mode) 80- 82 i3 --- K [0/85] Projection of J on axis of molec. symmetry 84- 86 i3 --- Pr [0/1] Rotational parity tau(rot) 88- 92 i5 --- Gr [1/4] D_2h_(M) rot. symmetry Gamma(v) (local mode) 93-100 i8 --- N(Bl) [1/67238] Reference number in the polyad 102-104 f3.2 --- C2 [0.0/1.00] Square of the largest coefficient 106-108 i3 --- n1 [0/16] Local mode vibrational quantum number 110-112 i3 --- n2 [0/8] Local mode vibrational quantum number 114-116 i3 --- n3 [0/8] Local mode vibrational quantum number 118-120 i3 --- n4 [0/14] Local mode vibrational quantum number 122-124 i3 --- n5 [0/14] Local mode vibrational quantum number 126-128 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 ===============================================================================