1. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 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/tSM.html

2. 60th 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

3. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 I. Tensorial formalism in molecular spectroscopy

4. 60th 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

5. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Effective tensorial Hamiltonian Systematic tensorial development Effective Hamiltonian and vibrational extrapolation Coupled rovibrational basis Polyad structure P0P0 P1P1 P2P2 P3P3 Rotation Vibration

6. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Polyad scheme: example of CH 4 Normal modes of methane: Definition of polyad P n : General case: A set of i k integers defines the polyad scheme.

7. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Transition moments and intensities Dipole moment and absorption intensities ~ ~ ~ ~ Polarizability and Raman scattering intensities ~ ~ ~ ~

8. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 The TDS packages http://www.u-bourgogne.fr/LPUB/shTDS.html XY 4 (T d ) XY 5 Z (C 4v ) XY 3 Z (C 3v ) XY 6 (O h ) XY 2 Z 2 (C 2v )

9. 60th 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.

10. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 II. Calculating spectra with XTDS

11. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 The XTDS application

12. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Job creation

13. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 1: levels for the dyad of 12 CH 4

14. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 1: levels for the dyad of 12 CH 4

15. 60th 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) !

16. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 2: pentad spectrum of 12 CH 4

17. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 2: pentad spectrum of 12 CH 4

18. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 2: pentad spectrum of 12 CH 4

19. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 III. Analyzing spectra with XTDS

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

21. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 3: The 2 + 6 band of 32 SF 6

22. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Example 3: The 2 + 6 band of 32 SF 6

23. 60th 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

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

25. 60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Practical details - System requirements Future developments XTDS runs on UNIX systems : Linux, Mac OS X, … Requires a FORTRAN 77 compiler : GNU g77, Absoft f77, … Requires a java implementation and SDK Improved graphical presentation of results New packages: C 3V molecules, … Stark effect, rovibronic spectroscopy, …