xsams-to-hitran

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Summary

A RESTFUL web-application to generate file in HITRAN format from XSAMS.

The application follows the "XSAMS-consumer" standard of VAMDC. HITRAN format follows the HITRAN2004 [1] standard with parameters provided in 160-character ".par" files.

Known issues

Molecule 34 (O): The atomic data are not translatable for now.
Molecule 40 (CH₃Br or Methyl Bromide): This molecule is not found in VAMDC.
Molecule 48 (C₂N₂ or Cyanogen): This molecule is not found in VAMDC in HITRAN Online.
Molecule 49 (COCl₂ or Phosgene): This molecule is not found in VAMDC.

Molecule 6, iso. 3 (CH₃D or Methane):
In HITRAN:

• Vibrational states are describer by a character string.
  
• Rotational quanta are the traditional J, K, C (C_3v) group).

In MeCaSDa:

• Vibrational states are describes by 6 vibrational quanta and a vibrational symmetry (D_∞h group).
  
• Rotational quanta are given by J, C (C_3v group) and N, where N is a numbering index. This is the tensorial formalism notation described in Ref. [2].

Molecule 38 (C₂H₄ or Ethene): For ethene, in the HITRAN databases the local quanta are given in the form J K_a K_c, that is the traditional asymmetric top notation. In ECaSDa, we use J C α, the tensorial formalism notation, as defined in Equation (56) of Ref. [3].

References

[1] L. S. Rothman, et al., "The HITRAN 2004 Molecular Spectroscopic Database", J. Quant. Spectrosc. Radiat. Transfer 96, 139-205 (2005).
[2] A. El Hilali, et al., "Development of the Hamiltonian and transition moment operators of symmetric top molecules using the O(3)⊃C_∞v⊃C_3v group chain", J. Mol. Spectrosc. 234, 176-181 (2005).
[3] W. Raballand, et al., "Spectroscopy of X₂Y₄ (D_2h) molecules: tensorial formalism adapted to the O(3)⊃D_2h chain, Hamiltonian and transition moment operators", J. Mol. Spectrosc. 217, 239-248 (2003).