MOLECULAR SPECTROSCOPY, COLLISIONAL PROCESSES AND APPLICATIONS (Department of Optics and Matter-Radiation Interaction)

Laboratoire Interdisciplinaire Carnot de Bourgogne
UMR 5209 CNRS-Université de Bourgogne, 9 av. A. Savary, BP 47 870, F-21078 DIJON Cedex, FRANCE

The Dijon spectroscopy group has developed powerful techniques based on group theory and tensorial formalism [1] in order to analyze and simulate absorption and Raman spectra of molecules with various symmetries. Software packages and databases [2] implementing these tools have been created. This concerns species of type:

• XY₄ [3] (tetrahedral, STDS package),
• XY₆ [4] (octahedral, HTDS package),
• XY₂Z₂ [5] (C_2v symmetry, C_2vTDS package),
• XY₅Z [6] (C_4v symmetry, C_4vTDS package),
• X₂Y₄ [7] (D_2h symmetry and D_2hTDS package),
• XY₃Z (C_3v symmetry, C_3vTDS and C_3v^STDS package).

These packages all consist in FORTRAN 77 programs called by scripts.

Here is a user-friendly java-based interface, called XTDS, which allows to interactively build and launch spectrum calculation or analysis jobs using any of the above-mentioned packages. This software runs on UNIX (UNIX, Linux or Mac OS X workstations) and Windows systems. It allows the treatment of complex spectroscopic problems, including molecules with complex polyads, like methane for instance. The user can define the polyad scheme for the molecule under consideration. All interaction terms up to a given order of the development are automatically determined for both the Hamiltonian or transition moments (dipole moment or polarizability). Least-squares fits of experimental data can also be run interactively.

A FEW XTDS SCREENSHOTS

Click on images below to enlage. NB: since XTDS is in constant evolution, these screenshots can slightly differ form the current version.

Level calculation		Running a job		Level mixing display
Spectrum calculation		Spectrum simulation		Simulation display
Frequency fit (part 1)		Frequency fit (part 2)		Adding a new molecule

REFERENCES

[1] V. Boudon, J.-P. Champion, T. Gabard, M. Loete, F. Michelot, G. Pierre, M. Rotger, Ch. Wenger and M. Rey, J. Mol. Spectrosc., 228, 620-634 (2003)
[2] http://www.u-bourgogne.fr/LPUB/shTDS.html
[3] Ch. Wenger and J.-P. Champion, J. Quant. Spectrosc. Radiat. Transfer, 59, 471-480 (1998)
[4] Ch. Wenger, V. Boudon, J.-P. Champion and G. Pierre, J. Quant. Spectrosc. Radiat. Transfer, 66, 1-16 (2000)
[5] Ch. Wenger, M. Rotger and V. Boudon, J. Quant. Spectrosc. Radiat. Transfer, 93, 429-446 (2005)
[6] Ch. Wenger, M. Rotger and V. Boudon, J. Quant. Spectrosc. Radiat. Transfer, 74, 621-636 (2002)
[7] Ch. Wenger, W. Raballand, M. Rotger and V. Boudon, J. Quant. Spectrosc. Radiat. Transfer, 95, 521-538 (2005)

Unix and PC Linux workstations :

UNIX

1 - Get one of the available packages:

Get Unix-like version (for non Intel compatible processors)  Get Unix-like version (for Intel compatible processors)

2 - Start installation using:

3 - Continue installation following instructions in "xtds_README".

Instructions for Mac OS X users : You need to install the GNU Fortran compiler g77 that can beinstalled using Fink. C2vTDS works also well with the Absoft Pro Fortran compiler and the PGI compiler. Install C2vTDS as described above.

Windows version :

Download XTDS.exe

CONTACTS

 

Ch. WENGER Tel. : +33.3 80.39.59.96 Fax : +33.3 80.39.59.71

V. BOUDON Tel. : +33.3 80.39.59.17 Fax : +33.3 80.39.59.71

 

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