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Electron Impact Ionization of selected hydrocarbon molecules

Štefan Matejčík Comenius University Bratislava, Slovakia. Electron Impact Ionization of selected hydrocarbon molecules. Stephan Denifl Fabio Zappa Univ. Innsbruck. Coworkers. Dušan Kubala Jaroslav Kočíšek Peter Papp Pavel Mach Jan Urban. Electron impact ionisation - EII.

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Electron Impact Ionization of selected hydrocarbon molecules

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  1. Štefan Matejčík Comenius University Bratislava, Slovakia Electron Impact Ionization of selected hydrocarbon molecules

  2. Stephan Denifl Fabio Zappa Univ. Innsbruck Coworkers • Dušan Kubala • Jaroslav Kočíšek • Peter Papp • Pavel Mach • Jan Urban

  3. Electron impact ionisation - EII • e + M → M+ + 2e • e + M → X+ + (M-X) + 2e • Appearance energies • Partial cross sections for EII

  4. Crossed beams apparatus

  5. high Tg Electron impact ionization low Tg σ E

  6. Molecules studied in 2007 and 2008 Experiment C2D6 CH3D CD4 C3H8 C3H6D2 Theory BenHm

  7. Ar and Ne cross sections R. Rejoub, B.G. Lindsay, R.F. Stebbings, Phys. Rev. A, 65 (2002)042713.

  8. Cross section EII C2D6 low temperature

  9. Cross section EII C2D6 high temperature

  10. Comparison total cs C2D6

  11. Comparison partial cs C2D6

  12. Comparison partial cs C2D6

  13. Comparison partial cs C2D6

  14. Comparison partial cs C2D6

  15. Comparison partial cs C2D6

  16. Threshold cross sections C2D6

  17. Threshold cross sections C2D6

  18. EII to CD4 cross sections Tarnovsky et al. J. Phys. B: At. Mol. Opt. Phys. 29 (1996) 139

  19. CD4+/CD4

  20. CD4+/CD4

  21. CD3+/CD4

  22. CD2+/CD4

  23. CD+/CD4

  24. Tarnovsky et al. J. Phys. B: At. Mol. Opt. Phys. 29 (1996) 139

  25. EII to CH3D cs

  26. EII to C3H8

  27. EII to C3H8

  28. EII to C3H6D2

  29. VIE VIE

  30. EII to C3H6D2

  31. Ionization cross sections calculations • Kim-s BEB (binary encounter Bethe) theory [W. Hwang, Y.-K. Kim, M. E. Rudd, J. Chem. Phys. 104, 2956 (1996)], • HF/6-31++G(2df,2pd) orbital kinetic energies • OVGF/6-31++G(2df,2pd) ionization potentials for ionization from valence orbitals • For core orbitals IP the HF values were used (their contribution to total cross section in studied region is very small).

  32. Ionization potential of Be5Hn clusters as a function of “n”. Most stable cluster of given stechiometry. Method: MP4(SDTQ)/6-31++G(2df,2pd) Geometry: MP2/6-31++G(2df,2pd)

  33. Total ionization cross sections for Be5Hn clusters Increasing hydrogen content in mixed clusters increases IP and decrease cross section for ionization

  34. Conclusions • Measured partial cs for EII to • CH3D • CD4 • C2D6 • C3H8 • Appearance energy – C3H6D2 • Calculated • ionization energies Be5Hn • EII total cross sections Be5Hn

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