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

COMPUTER PACKAGES FOR THE SIMULATION OF XY4 SPHERICAL TOP SPECTRA

FREELY ACCESSIBLE BY FTP

DESCRIPTION

 

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 :

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

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).


ACCESS TO STDS FILES ON OUR FTP SITE

 

Installation instructions
Get README (Unix-like version)
Get Unix-like version (for non Intel compatible processors)
Get Unix-like version (for Intel compatible processors)
Get README (Windows version)
Get Windows version
Description of the STDS system
Contacts



INSTALLATION INSTRUCTIONS

 

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:

gunzip < STDS.tar.gz | tar xvf -
or    gunzip < STDS_PC.tar.gz | tar xvf -

     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.

 

Windows version :

Download STDS.exe

 

CONTACTS

 
J.-P.CHAMPION
Tel. : +33.3 80.39.59.96
Fax : +33.3 80.39.59.71
    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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