1. International Symposium on Molecular Spectroscopy
High-resolution stimulated Raman spectroscopy and analysis of line positions and assignments for the ν2 and ν3 bands of 13C2H4
A. ALKADROU, M. ROTGER, GSMA, UMR 7331 CNRS-Université de Reims, Champagne-Ardenne, Moulin de la Housse, B.P. 1039, Cases 16-17, F Reims
D.Bermejo, J. L. Doménech, Instituto de Estructura de la Materia, CSIC, Serrano 123, Madrid, Spain
V. BOUDON, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université de Bourgogne, 9 avenue Alain Savary, BP 47870, F Dijon Cedex, France
International Symposium on Molecular Spectroscopy
71ST MEETING – JUNE 20-24, 2016 – CHAMPAIGN-URBANA, ILLINOIS

2. CONTENTS Introduction & general ideas Raman spectroscopy at IEM-CSIC
Theoretical model
Analysis and Discussion
Conclusion

3. Why ethylene ? Effects atmospheric chemistry, global climate
Effects the concentration of O3 (absorbs > 97 % UV ) in Earth's atmosphere
In the Earth: C2H4 is a tropospheric pollutant produced by biomass fires, plant life and the chemical industry.
In the atmosphere: Photochemical reactions with O2, N, OH and O3 produce CH2O, N2O and CH2O2
C2H4 is detected in the atmosphere of outer solar system bodies
 Jupiter, Saturn, Neptun, Titan, GJ 436b  
From ethylene to plastics & other uses (156 Mt de C2H4 en 2013)
 Polyethylene, Polypropylene, Polyester, Nylon, Teflon, polymer…
 Antifreeze solutions and solvents

4. Vibrational Modes of Ethylene
(D2h symmetry)
ν1(Ag)
ν2(Ag)
ν3(Ag)
ν4(Au)
ν5(B2g)
ν6(B2g)
3026 cm-1
1623 cm-1
cm-1
cm-1
cm-1
cm-1
ν7(B2u)
ν8(B3g)
ν9(B3u)
ν10(B3u)
ν11(B1u)
ν12(B1u)
948.8 cm-1
939.9 cm-1
3104 cm-1
825.9 cm-1
cm-1
cm-1
IR active
Raman active
Inactive

5. Recorded spectra of 13C2H4 in the regions of v2 and v3 Raman active
Raman spectra recorded by inverse Raman spectroscopy in the Institute of the Structure of Matter, Madrid
Resolution at cm-1
Table 1. Experimental conditions, adapted to the ν2 and ν3 Bands of 13C2H4 ♯
Ptot/hPa
T/K
Band S1
7.00
296 ν2 S2
3.00
145 S3 ν3 S4

6. Tensorial formalism and analysis
Polyad structure Pn
Systematic tensorial development P2 P1
Effective Hamiltonian and vibrational extrapolation P0

7. Analysis of the ν2 band of 13C2H4
Molecule
13C2H4
12C2H*4
Band center
Region (cm-1) – –
* 12C2H4 reported by A Ballandras et al, J. Raman Spectrosc 2013,44,1033

8. Analysis of the ν3 band of 13C2H4
Molecule
13C2H4
12C2H*4
Band center
Region (cm-1) – –
* v2 in interaction with v6 reported by A Ballandras et al, J. Raman Spectrosc 2013,44,1033

9. Effective Hamiltonian parameters for the v2 band of 13C2H4

10. Effective Hamiltonian parameters for the v3 band of 13C2H4

11. Conclusion
Raman recorded spectra of 13C2H4 in the region of Raman active of v2 and v3
Inverse Raman spectroscopy in the Institute of the Structure of Matter, Madrid
The D2h Top Data System
103 Raman line positions assigned to ν2 band,
 RMS of 0.54×10-3 cm-1 , 14/20 Hamiltonian Parameters fitted
51 Raman line positions assigned to ν3 bands
 RMS of × cm-1 , 10/20 Hamiltonian Parameters fitted
Provide global analysis and modeling of the 13C2H4 from 3 to 10 μm

12. High-resolution stimulated Raman spectroscopy and analysis of line positions and assignments for the ν2 and ν3 bands of 13C2H4

13. Acknowledgement International Symposium on Molecular Spectroscopy
A. ALKADROU, M. ROTGER, GSMA, UMR 7331 CNRS-Université de Reims, Champagne-Ardenne, Moulin de la Housse, B.P. 1039, Cases 16-17, F Reims
D.Bermejo, J. L. Doménech, Instituto de Estructura de la Materia, CSIC, Serrano 123, Madrid, Spain
V. BOUDON, Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université de Bourgogne, 9 avenue Alain Savary, BP 47870, F Dijon Cedex, France
International Symposium on Molecular Spectroscopy
71ST MEETING – JUNE 20-24, 2016 – CHAMPAIGN-URBANA, ILLINOIS