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

A SOFTWARE FOR THE SIMULATION AND ANALYSIS OF XY6 SPHERICAL TOP SPECTRA

FREELY ACCESSIBLE BY FTP

DESCRIPTION

 

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 :

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

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

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).


ACCESS TO HTDS FILES ON OUR FTP SITE

 

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



INSTALLATION INSTRUCTIONS

 

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:

gunzip < HTDS.tar.gz | tar xvf -
or    gunzip < HTDS_PC.tar.gz | tar xvf -

     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.

Windows version :

Download HTDS.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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