VI/133 A variationally computed hot NH3 line list - BYTe (Yurchenko+, 2011) =============================================================================== A variationally computed line list for hot NH3 Yurchenko S.N., Barber R.J., Tennyson J. =2011MNRAS.413.1828Y =============================================================================== 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 transitions with frequencies up to 12,000cm^-1^, constructed from 1,373,897 energy levels below 18,000cm^-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 1,500K. The data are in two parts. The first, nh3_0-41.dat 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 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; thus the a-00500.dat file contains all the transitions in the frequency range 500-600cm^-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. There is a Fortran 90 programme, sp_byte.f90 which may be used to generate synthetic spectra (see sp_byte.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Three sample input files for use with sp_byte.f90 are supplied: "stick300.in", "gauss300.in", and "sp08900.in" (generates a spectrum for 8900-9000cm^-1^). File Summary: ------------------------------------------------------------------------------- FileName Lrecl Records Explanations ------------------------------------------------------------------------------- ReadMe 80 . This file nh3_0-41.dat 126 4167360 labelled rovibrational states a-00000.dat 38 982907 frequency-ordered transitions, 00000-00100cm^-1^ a-00100.dat 38 1037545 frequency-ordered transitions, 00100-00200cm^-1^ a-00200.dat 38 1062896 frequency-ordered transitions, 00200-00300cm^-1^ a-00300.dat 38 1082795 frequency-ordered transitions, 00300-00400cm^-1^ a-00400.dat 38 1113869 frequency-ordered transitions, 00400-00500cm^-1^ a-00500.dat 38 1178862 frequency-ordered transitions, 00500-00600cm^-1^ a-00600.dat 38 1259075 frequency-ordered transitions, 00600-00700cm^-1^ a-00700.dat 38 1330374 frequency-ordered transitions, 00700-00800cm^-1^ a-00800.dat 38 1392503 frequency-ordered transitions, 00800-00900cm^-1^ a-00900.dat 38 1448135 frequency-ordered transitions, 00900-01000cm^-1^ a-01000.dat 38 1473957 frequency-ordered transitions, 01000-01100cm^-1^ a-01100.dat 38 1525679 frequency-ordered transitions, 01100-01200cm^-1^ a-01200.dat 38 1609146 frequency-ordered transitions, 01200-01300cm^-1^ a-01300.dat 38 1721833 frequency-ordered transitions, 01300-01400cm^-1^ a-01400.dat 38 1844544 frequency-ordered transitions, 01400-01500cm^-1^ a-01500.dat 38 1967673 frequency-ordered transitions, 01500-01600cm^-1^ a-01600.dat 38 2058265 frequency-ordered transitions, 01600-01700cm^-1^ a-01700.dat 38 2102558 frequency-ordered transitions, 01700-01800cm^-1^ a-01800.dat 38 2129362 frequency-ordered transitions, 01800-01900cm^-1^ a-01900.dat 38 2144368 frequency-ordered transitions, 01900-02000cm^-1^ a-02000.dat 38 2186309 frequency-ordered transitions, 02000-02100cm^-1^ a-02100.dat 38 2271167 frequency-ordered transitions, 02100-02200cm^-1^ a-02200.dat 38 2373033 frequency-ordered transitions, 02200-02300cm^-1^ a-02300.dat 38 2501654 frequency-ordered transitions, 02300-02400cm^-1^ a-02400.dat 38 2622434 frequency-ordered transitions, 02400-02500cm^-1^ a-02500.dat 38 2723233 frequency-ordered transitions, 02500-02600cm^-1^ a-02600.dat 38 2802387 frequency-ordered transitions, 02600-02700cm^-1^ a-02700.dat 38 2898849 frequency-ordered transitions, 02700-02800cm^-1^ a-02800.dat 38 3023510 frequency-ordered transitions, 02800-02900cm^-1^ a-02900.dat 38 3195291 frequency-ordered transitions, 02900-03000cm^-1^ a-03000.dat 38 3405551 frequency-ordered transitions, 03000-03100cm^-1^ a-03100.dat 38 3617557 frequency-ordered transitions, 03100-03200cm^-1^ a-03200.dat 38 3785845 frequency-ordered transitions, 03200-03300cm^-1^ a-03300.dat 38 3913479 frequency-ordered transitions, 03300-03400cm^-1^ a-03400.dat 38 3991611 frequency-ordered transitions, 03400-03500cm^-1^ a-03500.dat 38 4039425 frequency-ordered transitions, 03500-03600cm^-1^ a-03600.dat 38 4118227 frequency-ordered transitions, 03600-03700cm^-1^ a-03700.dat 38 4238610 frequency-ordered transitions, 03700-03800cm^-1^ a-03800.dat 38 4397129 frequency-ordered transitions, 03800-03900cm^-1^ a-03900.dat 38 4594598 frequency-ordered transitions, 03900-04000cm^-1^ a-04000.dat 38 4801158 frequency-ordered transitions, 04000-04100cm^-1^ a-04100.dat 38 4972457 frequency-ordered transitions, 04100-04200cm^-1^ a-04200.dat 38 5120515 frequency-ordered transitions, 04200-04300cm^-1^ a-04300.dat 38 5289932 frequency-ordered transitions, 04300-04400cm^-1^ a-04400.dat 38 5467013 frequency-ordered transitions, 04400-04500cm^-1^ a-04500.dat 38 5693057 frequency-ordered transitions, 04500-04600cm^-1^ a-04600.dat 38 5974425 frequency-ordered transitions, 04600-04700cm^-1^ a-04700.dat 38 6256099 frequency-ordered transitions, 04700-04800cm^-1^ a-04800.dat 38 6503065 frequency-ordered transitions, 04800-04900cm^-1^ a-04900.dat 38 6706294 frequency-ordered transitions, 04900-05000cm^-1^ a-05000.dat 38 6860855 frequency-ordered transitions, 05000-05100cm^-1^ a-05100.dat 38 6960417 frequency-ordered transitions, 05100-05200cm^-1^ a-05200.dat 38 7079819 frequency-ordered transitions, 05200-05300cm^-1^ a-05300.dat 38 7234325 frequency-ordered transitions, 05300-05400cm^-1^ a-05400.dat 38 7442462 frequency-ordered transitions, 05400-05500cm^-1^ a-05500.dat 38 7711422 frequency-ordered transitions, 05500-05600cm^-1^ a-05600.dat 38 8010525 frequency-ordered transitions, 05600-05700cm^-1^ a-05700.dat 38 8276442 frequency-ordered transitions, 05700-05800cm^-1^ a-05800.dat 38 8531943 frequency-ordered transitions, 05800-05900cm^-1^ a-05900.dat 38 8789752 frequency-ordered transitions, 05900-06000cm^-1^ a-06000.dat 38 9055326 frequency-ordered transitions, 06000-06100cm^-1^ a-06100.dat 38 9368728 frequency-ordered transitions, 06100-06200cm^-1^ a-06200.dat 38 9745838 frequency-ordered transitions, 06200-06300cm^-1^ a-06300.dat 38 10130895 frequency-ordered transitions, 06300-06400cm^-1^ a-06400.dat 38 10481180 frequency-ordered transitions, 06400-06500cm^-1^ a-06500.dat 38 10780525 frequency-ordered transitions, 06500-06600cm^-1^ a-06600.dat 38 11006291 frequency-ordered transitions, 06600-06700cm^-1^ a-06700.dat 38 11163868 frequency-ordered transitions, 06700-06800cm^-1^ a-06800.dat 38 11333508 frequency-ordered transitions, 06800-06900cm^-1^ a-06900.dat 38 11540059 frequency-ordered transitions, 06900-07000cm^-1^ a-07000.dat 38 11809529 frequency-ordered transitions, 07000-07100cm^-1^ a-07100.dat 38 12166183 frequency-ordered transitions, 07100-07200cm^-1^ a-07200.dat 38 12557951 frequency-ordered transitions, 07200-07300cm^-1^ a-07300.dat 38 12937073 frequency-ordered transitions, 07300-07400cm^-1^ a-07400.dat 38 13293545 frequency-ordered transitions, 07400-07500cm^-1^ a-07500.dat 38 13639572 frequency-ordered transitions, 07500-07600cm^-1^ a-07600.dat 38 13986280 frequency-ordered transitions, 07600-07700cm^-1^ a-07700.dat 38 14379711 frequency-ordered transitions, 07700-07800cm^-1^ a-07800.dat 38 14829655 frequency-ordered transitions, 07800-07900cm^-1^ a-07900.dat 38 15288793 frequency-ordered transitions, 07900-08000cm^-1^ a-08000.dat 38 15725255 frequency-ordered transitions, 08000-08100cm^-1^ a-08100.dat 38 16113244 frequency-ordered transitions, 08100-08200cm^-1^ a-08200.dat 38 16426095 frequency-ordered transitions, 08200-08300cm^-1^ a-08300.dat 38 16667848 frequency-ordered transitions, 08300-08400cm^-1^ a-08400.dat 38 16904219 frequency-ordered transitions, 08400-08500cm^-1^ a-08500.dat 38 17157959 frequency-ordered transitions, 08500-08600cm^-1^ a-08600.dat 38 17476169 frequency-ordered transitions, 08600-08700cm^-1^ a-08700.dat 38 17898755 frequency-ordered transitions, 08700-08800cm^-1^ a-08800.dat 38 18383515 frequency-ordered transitions, 08800-08900cm^-1^ a-08900.dat 38 18882490 frequency-ordered transitions, 08900-09000cm^-1^ a-09000.dat 38 19373298 frequency-ordered transitions, 09000-09100cm^-1^ a-09100.dat 38 19837694 frequency-ordered transitions, 09100-09200cm^-1^ a-09200.dat 38 20239006 frequency-ordered transitions, 09200-09300cm^-1^ a-09300.dat 38 20646768 frequency-ordered transitions, 09300-09400cm^-1^ a-09400.dat 38 21096539 frequency-ordered transitions, 09400-09500cm^-1^ a-09500.dat 38 21547715 frequency-ordered transitions, 09500-09600cm^-1^ a-09600.dat 38 21982458 frequency-ordered transitions, 09600-09700cm^-1^ a-09700.dat 38 22373923 frequency-ordered transitions, 09700-09800cm^-1^ a-09800.dat 38 22702270 frequency-ordered transitions, 09800-09900cm^-1^ a-09900.dat 38 22934619 frequency-ordered transitions, 09900-10000cm^-1^ a-10000.dat 38 22339283 frequency-ordered transitions, 10000-10100cm^-1^ a-10100.dat 38 21108601 frequency-ordered transitions, 10100-10200cm^-1^ a-10200.dat 38 19952989 frequency-ordered transitions, 10200-10300cm^-1^ a-10300.dat 38 18926591 frequency-ordered transitions, 10300-10400cm^-1^ a-10400.dat 38 18011268 frequency-ordered transitions, 10400-10500cm^-1^ a-10500.dat 38 17192700 frequency-ordered transitions, 10500-10600cm^-1^ a-10600.dat 38 16452057 frequency-ordered transitions, 10600-10700cm^-1^ a-10700.dat 38 15692461 frequency-ordered transitions, 10700-10800cm^-1^ a-10800.dat 38 14961423 frequency-ordered transitions, 10800-10900cm^-1^ a-10900.dat 38 14165788 frequency-ordered transitions, 10900-11000cm^-1^ a-11000.dat 38 13409218 frequency-ordered transitions, 11000-11100cm^-1^ a-11100.dat 38 12705679 frequency-ordered transitions, 11100-11200cm^-1^ a-11200.dat 38 12056386 frequency-ordered transitions, 11200-11300cm^-1^ a-11300.dat 38 11407255 frequency-ordered transitions, 11300-11400cm^-1^ a-11400.dat 38 10751832 frequency-ordered transitions, 11400-11500cm^-1^ a-11500.dat 38 10124085 frequency-ordered transitions, 11500-11600cm^-1^ a-11600.dat 38 9474612 frequency-ordered transitions, 11600-11700cm^-1^ a-11700.dat 38 8854492 frequency-ordered transitions, 11700-11800cm^-1^ a-11800.dat 38 8273327 frequency-ordered transitions, 11800-11900cm^-1^ a-11900.dat 38 7750733 frequency-ordered transitions, 11900-12000cm^-1^ sp_byte.f90 140 332 programme for generating spectra sp_byte.txt 167 93 notes on use of spectrum_BTTe.f90 stick300.in 169 14 illustration of 'stick' input file gauss300.in 171 132 illustration of 'gauss' input file sp08900.in 137 13 illustration of input file to generate a spectrum if NH_3_ at 300K in interval 8900-9000cm^-1^ ------------------------------------------------------------------------------- Byte-by-byte Description of file: nh3_0-41.dat ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 6- 12 I7 --- Seq [1/4167360]+ Reference number (row number) 15- 16 I2 --- J [0/41] Total angular momentum quantum number 18- 19 I2 --- G [1/6] Total symmetry in D3h(M) {Gamma} 24- 29 I6 --- N(Block) [1/104283] Reference number in the block 34- 45 F12.6 cm-1 E Energy of the level 50- 51 I2 --- n1 [0/7] Symmetric stretch quantum number (normal mode) 54- 55 I2 --- n2 [0/14] Symmetric bend quantum number (normal mode) 58- 59 I2 --- n3 [0/7] Asymmetric stretch quantum number (normal mode) 62- 63 I2 --- n4 [0/14] Asymmetric bend quantum number (normal mode) 68- 69 I2 --- l3 [-6/7] Additional normal mode vibrational quantum number. 71- 73 I3 --- l4 [-12/13] Additional normal mode vibrational quantum number. 77- 78 I2 --- Pi [0/1] Inversional parity {tau}(inv) 84- 85 I2 --- --- Total angular momentum (same as in col.2) 88- 89 I2 --- K [0/41] Projection of J on axis of molecular symmetry 93 I1 --- Pr [0/1] Rotational parity {tau}(rot) 99-100 I2 --- v1 [0/6] Local mode vibrational quantum number 103-104 I2 --- v2 [0/6] Local mode vibrational quantum number 107-108 I2 --- v3 [0/7] Local mode vibrational quantum number 112-112 I1 --- v4 [0] Local mode vibrational quantum number 115-116 I2 --- v5 [0/14] Local mode vibrational quantum number 119-120 I2 --- v6 [0/28] Local mode vibrational quantum number 125-126 I2 --- Gv [1/6] D3h(M) vibrational symmetry {Gamma}(v) (local mode) ------------------------------------------------------------------------------- Byte-by-byte Description of file: a-*.dat ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 6- 12 I7 --- Lev1 [1/4167360] Reference level in Energy Level File 18- 24 I7 --- Lev2 [1/4167360] Reference level in Energy Level File 25- 38 E14.3 s-1 A Einstein A coefficient of transition ------------------------------------------------------------------------------- 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