1. A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

2. Outline Introduction Systems Studied Calculations Results and Discussions Future Work Acknowledgements

3. Introduction Previous Work Dissociation of molecules in an intense laser field What is our interest? Other fragments ????? Pathways for the dissociation ???

4. Systems of Interest Molecules studied: Acetone Trifluoro Acetone

5. Acetone Neutral Radical Cation

6. Trifluoro Acetone Neutral Radical Cation

7. Possible fragments ??? Acetone: Radicals, anions, and cations of CH 3 and CH 3 CO. CO ???? Trifluoro Acetone Radicals, anions, and cations of CH 3, CF 3, CH 3 CO, CF 3 CO. CO ????

8. Energetics (Neutral molecule) at HF/3-21G

9. Energetics (Radical cation) at HF/3-21G

10. Rigid Vs Relaxed Scan along C-CH 3 in Acetone at HF/3-21G

11. Rigid Vs Relaxed Scan along C-CF 3 bond in Trifluoro Acetone at HF/3-21G

12. Rigid Vs Relaxed Scan along C-CH 3 bond in Trifluoro Acetone at HF/3-21G

13. Transition State (Trifluoro Acetone)

14. Transition State (Acetone)

15. Future Work Trajectory Calculations. Branching ratios of the various pathways ? CH 3 COCF 3 ---- > COCF 3 + CH 3 ---- > COCH 3 + CF 3 ---- > CH 3 + CF 3 + CO CH 3 COCH 3 ---- > CH 3 CO + CH 3 ---- > CH 3 + CH 3 + CO

16. Future Work Other fragments ??? Possibility of Rearrangement ?? Further studies at a higher level of theory Study other molecules.

17. Acknowledgments Thanks to: Dr. Schlegel Dr. Levis Noel Moore (Levis Group) Xiaosong Li (Schlegel Group)

18. CH 3 CO and CF 3 CO Radicals

19. CH 3 CO Cation

20. CF 3 CO Cation

21. CH3 and CF3 radicals

22. CH3 and CF3 cations