SPVIEW XTDS Graphical tools for the analysis and

Contents I. Dijon formalism for various molecules II. XTDS: calculate, simulate and fit spectra

I. Dijon formalism for various molecules 62 th Ohio State University Symposium on Molecular

Tensorial formalism Systematic expansion of effective Hamiltonian and transition moment up to any order

Molecules presently handled STDS: CH 4, Si. H 4, Ge. H 4, CF 4,

II. XTDS: calculate, simulate and fit spectra 62 th Ohio State University Symposium on

Create a job 62 th Ohio State University Symposium on Molecular Spectroscopy • June

Calculate a spectrum 62 th Ohio State University Symposium on Molecular Spectroscopy • June

Fit experimental data (I) 62 th Ohio State University Symposium on Molecular Spectroscopy •

Fit experimental data (II) CH 4 GS (MW) CH 4 Dyad–GS CH 4 Pentad-Dyad

Display results - Example: obs–calc 62 th Ohio State University Symposium on Molecular Spectroscopy

III. SPVIEW: assign spectra 62 th Ohio State University Symposium on Molecular Spectroscopy •

Display observed and calculated spectra Experimental peaks Calculated peaks 62 th Ohio State University

Change scale 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18–

Assign lines 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18–

Remove / modify assignments 62 th Ohio State University Symposium on Molecular Spectroscopy •

Other SPVIEW features • Can load stick spectra in various formats (including HITRAN) •

IV. Conclusion and perspectives 62 th Ohio State University Symposium on Molecular Spectroscopy •

Future developments • Improved Levenberg-Marquardt fitting procedure • Simultaneous fit of positions and intensities

Slides: 22

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SPVIEW & XTDS: Graphical tools for the analysis and simulation of high-resolution molecular spectra Christian WENGER and Vincent BOUDON Institut Carnot de Bourgogne – UMR 5209 CNRS-Université de Bourgogne, 9 Av. A. Savary, BP 47870, F-21078 DIJON, France 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Contents I. Dijon formalism for various molecules II. XTDS: calculate, simulate and fit spectra III. SPVIEW: assign spectra IV. Conclusion and perspectives 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

I. Dijon formalism for various molecules 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Tensorial formalism Systematic expansion of effective Hamiltonian and transition moment up to any order and for any polyad scheme, thanks to group theory and tensorial methods Parameters Rotation Vibration All interactions are automatically included Vibrational extrapolation Global analyses 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Molecules presently handled STDS: CH 4, Si. H 4, Ge. H 4, CF 4, … HTDS: SF 6, Se. F 6, WF 6, UF 6, … D 2 h. TDS: C 2 H 4 XTDS C 2 v. TDS: SO 2 F 2 C 4 v. TDS: SF 5 Cl 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

II. XTDS: calculate, simulate and fit spectra 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Create a job 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Calculate a spectrum 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Fit experimental data (I) 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Fit experimental data (II) CH 4 GS (MW) CH 4 Dyad–GS CH 4 Pentad-Dyad Simultaneous fit 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Display results - Example: obs–calc 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

III. SPVIEW: assign spectra 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Display observed and calculated spectra Experimental peaks Calculated peaks 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Change scale 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Assign lines 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Remove / modify assignments 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Other SPVIEW features • Can load stick spectra in various formats (including HITRAN) • Peaklist generation for experimental spectra • Local simulation at any resolution with dynamic inclusion of lines (e. g. for analysis of congested clusters) Example: SF 6 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

IV. Conclusion and perspectives 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007

Future developments • Improved Levenberg-Marquardt fitting procedure • Simultaneous fit of positions and intensities • XY 3 symmetric tops (e. g. CH 3 D, CH 3 Cl, …) • Rovibronic interactions (e. g. CH 3 O, …) Obtaining XTDS and SPVIEW http: //icb. u-bourgogne. fr/OMR/SMA/SHTDS 62 th Ohio State University Symposium on Molecular Spectroscopy • June 18– 22, 2007