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

Spherical Top Data System

Spherical top molecules are known for the complexity of their spectra [1]. The STDS computer package intends to allow the user to calculate energy levels or transition frequencies and intensities of band systems of XY₄ spherical tops whose analyses have been performed over the recent decades or are presently in progress.

Compared to other databases containing essentially experimental or precalculated data, (fixed number of transitions), the STDS package offers enhanced flexibility for the extrapolation of all available results from data analyses. STDS packages can also be used to simulate and study novel rovibrational patterns relevant for excited states (local mode, clustering effects, ...).

The UNIX version was first built in 1997 [2]. It is designed for UNIX (including Linux and Mac OS X) and Windows machines. The package consists in a complete library of FORTRAN (ANSI 77) routines managed by a single command line. It 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 (highly excited levels) only effective parameters of phenomenological models are available. A complete description of STDS is reported in Ref. [2]. The command syntax is :

STDS [MOLECULE/UpState_LoState Jmax [Fmin Fmax Tvib Trot Smin]]

The first argument MOLECULE/UpState_LoState refers to a parameter file. It contains all modeling parameters for the specified molecule and band systems, and the values of spectroscopic constants (Hamiltonian and transition moments). Subsequent arguments are self-explanatory.

Main STDS characteristics :

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

¹²CH₄ , ¹³CH₄ , ¹²CD₄ , ¹³CD₄ , ¹¹⁶SnH₄ , ²⁸SiH₄ ,²⁹SiH₄ , ³⁰SiH₄ , ²⁸SiF₄ , ⁷⁰GeH₄ , ⁷²GeH₄ , ⁷³GeH₄ , ⁷⁴GeH₄ , ⁷⁶GeH₄, ⁷⁰GeD₄, ⁷²GeD₄, ⁷³GeD₄, ⁷⁴GeD₄, ⁷⁶GeD₄, ⁷⁰GeF₄, CF₄ , P₄, Ni(CO)₄, ¹⁸⁴OsO₄, ¹⁸⁶OsO₄, ¹⁸⁷OsO₄, ¹⁸⁸OsO₄, ¹⁸⁹OsO₄, ¹⁹⁰OsO₄, ¹⁹²OsO₄

• STDS handles J values up to 199 !
• HITRAN 2004 format (160 characters) option for output files through the STDH command. See http://www.hitran.com for more information concerning this format.
• Online COMMENTS, SUGGESTIONS and WARNINGS (including theoretical modeling expertise).
• Possibility of specifying the polyad scheme on the command line as for HTDS.
  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] Ch. Wenger and J.-P. Champion, Spherical top data system (STDS) software for the simulation of spherical top spectra. J. Quant. Spectrosc. Radiat. Transfer 59,471-480 (1998).

Unix and PC Linux version :

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:

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

3 - Continue installation following instructions in "stds_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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