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VI/127              High accuracy line list of HDO           (Voronin+ 2009)

A high accuracy computed line list for the HDO molecule Voronin B.A., Tennyson J., Tolchenov R.N., Lugovskoy A.A., Yurchenko S.N. <Mon. Not. R. Astron. Soc. (2009)> =2010MNRAS.402..492V
ADC_Keywords: Atomic physics Keywords: line: identification - molecular data - techniques: spectroscopic - astronomical data bases: miscellaneous - infrared: genera Abstract: A computed list of HD16O infrared transition frequencies and intensities is presented. The list, VTT, was produced using a discrete variable representation two-step approach for solving the rotation-vibration nuclear motions. The VTT line list contains almost 700 million transitions and can be used to simulate spectra of mono-deuterated water over the entire temperature range that are of importance for astrophysics. The line list can be used for deuterium-rich environments, such as the atmosphere of Venus, and to construct a possible "deuterium test" to distinguish brown dwarfs from planetary mass objects. Description: The data are in two parts. The first, the 'Levels File' (levels.dat) is a list of 163,491 energy levels, ordered by J and symmetry block. Most part of these energy levels have been labelled with the appropriate angular momentum (J,Ka,Kc) and vibrational (v1,v2,v3) quantum numbers. The second part of VTT is the 'Transitions File'. This has 697.454.528 entries. Each transition references upper and lower energy levels in the Levels File and gives the Einstein Aif coefficient for the transition. In uncompressed form the VTT Transitions File is 15.6 Gb of data. Therefore, in order to facilitate use of the list, the transitions have been ordered by frequency and separated into 16 smaller files, each representing a specific frequency range. These have labels of the form 00000-00250-VTT.txt where the two five digit numbers represent the lower and upper ends of the frequency range for that particular file. These files are zipped and need to be unzipped using the command 'bunzip2 filename'. In addition to the files containing the actual line list, we have provided a Fortran program, spectra-VTT.f90 that will enable users to generate emission or absorption spectra from VTT by specifying various parameters including: temperature, frequency range, cut-off intensity and line width. There is also the facility to generate spectra with full ro-vibrational assignments if required. The method of using spectra-VTT is detailed in a readme-spectra file and there are also examples of a job file and an output file. It is ESSENTIAL to rename or else set up a symbolic link to the Levels File as: 'fort.80'. Also, spectra-VTT.f90 expects a single input transitions file, so if the frequency range required spans more than one of the frequency-ordered files, these must be concatenated to form a single file. In any event, it is ESSENTIAL to rename or else set up a symbolic link to the file containing the transitions as: 'fort.13' File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file 00000-00250.txt 24 25194779 Zipped files of frequency-ordered transitions. Once unzipped, use as 'fort.13' in spectra-VTT 00250-00500.txt 24 24751793 00250-00500cm-1 frequency ordered transitions 00500-00750.txt 24 24159557 00500-00750cm-1 frequency ordered transitions 00750-01000.txt 24 23561681 00750-01000cm-1 frequency ordered transitions 01000-01500.txt 24 45261872 01000-01500cm-1 frequency ordered transitions 01500-02000.txt 24 42681174 01500-02000cm-1 frequency ordered transitions 02000-02250.txt 24 20428347 02000-02250cm-1 frequency ordered transitions 02250-02750.txt 24 39142235 02250-02750cm-1 frequency ordered transitions 02750-03500.txt 24 54422645 02750-03500cm-1 frequency ordered transitions 03500-04500.txt 24 65000716 03500-04500cm-1 frequency ordered transitions 04500-05500.txt 24 56784976 04500-05500cm-1 frequency ordered transitions 05500-07000.txt 24 71251023 05500-07000cm-1 frequency ordered transitions 07000-09000.txt 24 72326470 07000-09000cm-1 frequency ordered transitions 09000-14000.txt 24 98035804 09000-14000cm-1 frequency ordered transitions 14000-20000.txt 24 31695022 14000-20000cm-1 frequency ordered transitions 20000-26000.txt 24 2752731 20000-26000cm-1 frequency ordered transitions levels.dat 52 163491 File containing the 163,491 energy levels (some with ro-vibrational assignments). Once unzipped, use as 'fort.80' in spectra-VTT spectra-VTT.f90 140 1790 Fortran code to be generate the spectra readme-spectra-VTT 80 270 Explains possible settings for spec.job file spec.job 162 6 A sample job file, to be modified as required sample-spectra-out 129 79 Sample output of spectra-VTT
See also: VI/119 : High accuracy computed water line list - BT2 (Barber+, 2006) VI/121 : Energy level list and linelist of HCN/HNC (Harris+, 2006) Byte-by-byte Description of file: levels.dat
Bytes Format Units Label Explanations
1- 6 I6 --- Level [1,163491] Number of the level 8- 9 I2 --- J [0,50] Total angular momentum quantum number 11 I1 --- Sym [0,1] Symmetry number (see paper) 13- 16 I4 --- Block [1,4050] Reference in the block 19- 31 F13.6 cm-1 E [0,30000] Energy of the level 34- 35 I2 --- v1 [-2,10] v1 symmetric stretch quantum number 37- 38 I2 --- v2 [-2,19] v2 bend quantum number 40- 41 I2 --- v3 [-2,8] v3 asymmetric stretch quantum number 45- 46 I2 --- --- J (repeat of bytes 8-9) 48- 49 I2 --- Ka [-2,40] Ka rotational quantum number 51- 52 I2 --- Kc [-4,50] Kc rotational quantum number
Byte-by-byte Description of file: *.txt
Bytes Format Units Label Explanations
1- 7 I7 --- Level1 Reference level in Energy Level File 8- 14 I7 --- Level2 Reference level in Energy Level File 15- 24 E10.3 s-1 A Einstein A coefficient
Contacts: J. Tennyson j.tennyson(at) B.A.Voronin vba(at)
(End) B.A. Voronin [Zeuv Inst. Tomsk] Francois Ochsenbein [CDS] 17-Dec-2009
The document above follows the rules of the Standard Description for Astronomical Catalogues.From this documentation it is possible to generate f77 program to load files into arrays or line by line

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