Présentation
Le Laboratoire ICB (département ICQ, équipe MARS) développe des outils logiciels et des bases de données dédiés à l’étude spectroscopique avancée. Ces ressources permettent l’analyse, la modélisation et l’interprétation des données spectrales pour des applications variées en physique des atmosphères et astrophysique.
XTDS
MOLECULAR SPECTROSCOPY
The Dijon spectroscopy group has developed advanced methods using group theory and tensorial formalism for analyzing and simulating molecular absorption and Raman spectra. Key tools include:
– XY4 (Td symmetry, STDS) for methane, silicon, tin, germanium, and osmium derivatives.
– Y6 (Oh symmetry, HTDS) for tungsten, selenium, sulfur, uranium, and molybdenum compounds.
– XY2Z2 (C2v symmetry, C2vTDS) for SO₂F₂.
– XY5Z (C4v symmetry, C4vTDS) for SF₅Cl.
– X2Y4 (D2h symmetry, D2hTDS) for ethylene.
– XY3Z (C3v symmetry, C3vTDS/STDS) for methyl derivatives.
These FORTRAN-based packages are managed via the XTDS Java interface, enabling spectrum analysis and simulation on UNIX and Windows. XTDS supports complex polyad structures and automated determination of Hamiltonian and transition moment terms, with interactive least-squares fits of experimental data.
The software (full suite or individual packages) can be downloaded via provided links.
SPVIEW
Software to assign and analyze molecular spectra
SPVIEW is a program that facilitates the analysis of high-resolution molecular spectra by allowing the user to assign lines using a graphical environment. With SPVIEW, it is possible to:
- Load experimental and simulated spectra as XY ASCII files.
- Create peak lists from experimental spectra.
- Load predicted line lists in various formats (XY, HITRAN, TDS).
- Manipulate the plots (zoom, rescale, move, …).
- Assign/unassign lines graphically (with the mouse).
- Create local simulations for a limited wavenumber range.
SPVIEW is written in Java and Fortran 77.
Download links :
THE GROUP PROGRAM
The GROUP package intends to provide access to the G orientation matrix elements for the symmetrization of O(3) (or SU(2) x CI) tensors into the Td (or TdS) subgroup. It also lists various coefficients necessary for tensor algebra in these groups. These cofficients are necessary for spectroscopic calculations for tetrahedral XY4 and octahedral XY6 molecules. They are used in the STDS and HTDS packages. It is designed for UNIX machines. It consists in FORTRAN (ANSI 77) routines.
Main GROUP characteristics :
GROUP handles J values up to 199.5
It works for both integer and half integer J values. Half integer J values are necessary for handling systems with an odd number of electrons.
To download GROUP:
Read me files : Unix
Download links : Unix (Intel)
THE METHANE PARTITION FUNCTION
To calculate the methane partion function at a given temperature, click on this link.
