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

Highly-spherical Top Data System

Spherical top molecules are known for the complexity of their spectra [1]. The HTDS software intends to allow the user to calculate energy levels or transition frequencies and intensities of any band system of XY₆ spherical tops [2] whose analyses have been performed over the recent decades or are presently in progress. It is designed for UNIX (including Linux and Mac OS X) and Windows machines. It consists in a complete library of FORTRAN (ANSI 77) routines managed by jobs included in the package. HTDS generates prediction ASCII files from spectroscopic constants resulting from data reduction of experimental spectra. Most of spectroscopic constants have been obtained by comprehensive modeling and simultaneous fitting. In a few cases, only effective parameters of phenomenological models are available. Programs and job templates for analysis are also provided. A complete description of HTDS is reported in [3].

Main HTDS characteristics :

• The current version of HTDS includes many band systems for the following molecules :

¹⁸²WF₆ , ¹⁸³WF₆ , ¹⁸⁴WF₆ , ¹⁸⁶WF₆ , ⁸⁰SeF₆ , ³²SF₆ , ³³SF₆ , ³⁴SF₆, ²³⁵UF₆, ²³⁸UF₆, Mo(CO)₆

• HTDS handles J values up to 199 !
• HITRAN 2004 format (160 characters) option for output files. See http://www.hitran.com for more information concerning this format.
• Specification of the polyad scheme on the command line.
  Please have a look at the syntax_README file for more details about how to build jobs to perform your own analyses.

REFERENCES

[1] J.-P. Champion, M. Loëte and G. Pierre, Spherical Top Spectra. In K.N. Rao and A. Weber editors, Spectroscopy of the Earth's Atmosphere and Interstellar Medium. Academic Press, San Diego (1992).

[2] N. Cheblal, M. Loëte and V. Boudon, Development of the Dipole Moment and Polarizability Operators of Octahedral Molecules. Journal of Molecular Spectroscopy, 197, 222-231 (1999).

[3] Ch. Wenger V. Boudon, J.-P. Champion and G. Pierre, Highly-Spherical Top Data System (HTDS) Software for the Spectrum Simulation of Octahedral XY₆ Molecules. Journal of Quantitative Spectroscopy and Radiative Transfer, 66, 1-16 (2000).

Unix, PC Linux and Mac OS X machines :

UNIX

2 - Get one of the available packages:

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

3 - Start installation using:

     WARNING : All files are installed in the new ./HTDS directory.

4 - Continue installation following instructions in "htds_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.

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