A variationally computed hot NH3 line list - BYTe (Yurchenko+, 2010) =============================================================================== A variationally computed line list for hot NH3 Yurchenko S.N., Barber R.J., Tennyson J. =2010MNRAS.413.1828 =============================================================================== ADC_Keywords: Atomic physics Keywords: ammonia - line list - BYTe - molecular spectra Description: We present 'BYTe' a comprehensive 'hot' line list of ro-vibrational transitions of ammonia, ^14^NH_3_, in its ground electronic state. It comprises 1,138,323,351 tranisitions with frequencies up to 12,000 cm_-1_, constructed from 1,373,897 energy levels below 18,000 cm_-1_ having J values less than 37. The line list is sufficiently accurate and complete for high resolution spectroscopy and atmospheric modelling of astrophysical objects, including brown dwarfs and exoplanets at temperatures up to 1,500 K. The data are in two parts. The first, 14N-1H3__BYTe.states contains a list of 4,167,360 rovibrational states, ordered by J (max.= 41), symmetry block and energy (in cm_-1_). Only one third of the states (1,373,897) are within the parameters used for generating transitions (see above), but all the states are required for computing temperature-dependent partition functions. Each state is labelled with: seven normal mode vibrational quantum numbers; three rotational quantum numbers and the total symmetry quantum number, Gamma. In addition there are six local mode vibrational numbers and a local mode vibrational symmetry quantum numbers, which we include because the basis set used in our calculations is expressed in terms of these local mode quantum numbers. 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. Because of their size, the transitions are listed in 120 separate files, each containing all the transitions in a 100 cm_-1_ frequency range. These and their contents are ordered by increasing frequency. The name of the file indicates the frequency range; thus the file 14N-1H3__BYTe__00500-00600.trans contains all the transitions in the frequency range 500-600 cm_-1_. The transition files 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. Byte-by-byte Description of file: 14N-1H3__BYTe__xxxxx-yyyyy.trans ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 I12 --- Level1 Reference level in Energy Level File 14- 25 I12 --- Level2 Reference level in Energy Level File 27- 36 E10.4 s-1 A Einstein A coefficient ------------------------------------------------------------------------------- Byte-by-byte Description of file: 14N-1H3__BYTe.states ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 I12 - i A reference number (row number in the file) 14- 25 F12.6 cm-1 E Energy of the level 27- 32 I6 - gtot Total statistical degeneracy of the level 34 - 40 I7 - J [0,41] Total angular momentum quantum number 42 A1 - par [+,-] Total parity of the state 44- 45 I2 - Gamma Total symmetry index in D3h(M) 47- 56 I10 - N(Block) Reference number in the block 58- 63 I6 - n1 Symmetric stretch quantum number (normal mode) 65- 67 I3 - n2 Symmetric bend quantum number (normal mode) 69- 71 I3 - n3 Asymmetric stretch quantum number (normal mode) 73- 75 I4 - n4 Asymmetric bend quantum number (normal mode) 77- 81 I6 - l3 Additional normal mode vibrational quantum no. 83- 85 I3 - l4 Additional normal mode vibrational quantum no. 87- 90 I4 - tau(inv) Inversional parity (takes values 0,1) 92- 97 I6 - J Total angular momentum (as in column 4) 99-101 I3 - K Projection of J on axis of molecular symmetry 103-105 I3 - tau(rot) Rotational parity (takes values 0,1) 107-112 I6 - v1 Local mode vibrational quantum number 114-116 I3 - v2 Local mode vibrational quantum number 118-120 I3 - v3 Local mode vibrational quantum number 122-124 I3 - v4 Local mode vibrational quantum number 126-128 I3 - v5 Local mode vibrational quantum number 130-132 I3 - v6 Local mode vibrational quantum number 134-138 I5 - Gamma(vib) D3h(M) vibrational symmetry (local mode) ------------------------------------------------------------------------------- Contacts: J. Tennyson, j.tennyson(at)ucl.ac.uk S.N. Yurchenko, s.yurchenko@chemie.tu-dresden.de R.J. Barber, r.barber@ucl.ac.uk =============================================================================== (End) Bob Barber [Univ. Col. London] 14-Dec-2010