High accuracy line list of HDO (Voronin+ 2009)

Physics – Atomic Physics

Scientific paper

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Atomic Physics

Scientific paper

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'
(21 data files).

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