XTDS A JavaBased Interface to Analyze and Simulate

XTDS: A Java-Based Interface to Analyze and Simulate Spectra of Various Molecules Using Tensorial Formalism Christian WENGER and Vincent BOUDON Laboratoire de Physique de l’Université de Bourgogne – CNRS UMR 5027, 9 Av. A. Savary, BP 47870, F-21078 DIJON, FRANCE E-mail : Vincent. Boudon@u-bourgogne. fr Web : http: //www. u-bourgogne. fr/LPUB/t. SM. html 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Outlook I. Tensorial formalism in molecular spectroscopy II. Calculating spectra with XTDS III. Analyzing spectra with XTDS IV. Conclusion and perspectives 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

I. Tensorial formalism in molecular spectroscopy 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

General ideas • Use of group theory: • Symmetry adaptation, O(3) G • Intermediate symmetry group for « quasi-spherical » molecules, O(3) G’ G • Use of tensorial formalism: • Systematic development of the rovibrational Hamiltonian with all interactions • Systematic development of the transition moments • Vibrational extrapolation: polyads, global analyses 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Effective tensorial Hamiltonian ü Polyad structure P 3 ü Systematic tensorial development P 2 Rotation ü Coupled rovibrational basis Vibration P 1 P 0 ü Effective Hamiltonian and vibrational extrapolation 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Polyad scheme: example of CH 4 Normal modes of methane: Definition of polyad Pn: General case: A set of ik integers defines the polyad scheme. 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Transition moments and intensities ü Dipole moment and absorption intensities ~ ~ ü Polarizability and Raman scattering intensities ~ ~ 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

The TDS packages XY 4 (Td) XY 5 Z (C 4 v) XY 6 (Oh) XY 2 Z 2 (C 2 v) XY 3 Z (C 3 v) http: //www. u-bourgogne. fr/LPUB/sh. TDS. html 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

The TDS packages • Series of FORTRAN 77 programs implementing the tensorial formalism for a given type of molecules. • Programs launched by UNIX shell scripts. • XTDS provides a common graphical interface for all the TDS packages. • This interface allows to build such jobs for various types of problems. 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

II. Calculating spectra with XTDS 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

The XTDS application 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Job creation 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 1: levels for the dyad of 12 CH 4 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 1: levels for the dyad of 12 CH 4 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 2: pentad spectrum of 12 CH 4 Check this for HITRAN 2004 output (160 characters) ! 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 2: pentad spectrum of 12 CH 4 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 2: pentad spectrum of 12 CH 4 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 2: pentad spectrum of 12 CH 4 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

III. Analyzing spectra with XTDS 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 3: The 2+ 6 band of 32 SF 6 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 3: The 2+ 6 band of 32 SF 6 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 3: The 2+ 6 band of 32 SF 6 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Example 3: The 2+ 6 band of 32 SF 6 Parameter constraints Parameter status: 0 = fixed to zero 1 = fixed to current value … 4 = free Fit output 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

IV. Conclusion and perspectives 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005

Practical details - System requirements • XTDS runs on UNIX systems : Linux, Mac OS X, … • Requires a FORTRAN 77 compiler : GNU g 77, Absoft f 77, … • Requires a java implementation and SDK Future developments • Improved graphical presentation of results • New packages: C 3 V molecules, … • Stark effect, rovibronic spectroscopy, … 60 th Ohio State University Symposium on Molecular Spectroscopy • June 20– 24, 2005