Advertisement

Charge Transfer Rate Constants in Ion-Atom and Ion-Molecule Processes

  • M. C. Bacchus-MontabonelEmail author
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 27)

Abstract

The theoretical treatment of charge transfer processes in collisions of ions with atomic and molecular targets is developed using ab initio molecular calculations. An analysis of quantum and semi-classical dynamics is presented in order to determine the limit of validity of such methods. Accurate cross sections and rate constants are determined which provide important data for space chemistry models. Additionally, such theoretical approaches give an insight into the mechanism of these processes with consideration of anisotropic effects for collisions with diatomic molecular targets.

Keywords

Wave Packet Total Cross Section Potential Energy Curve Entrance Channel Charge Transfer Process 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

This work was granted access to the HPC resources of [CCRT/ CINES/ IDRIS] under the allocation i2012081566 made by GENCI [Grand Equipement National de Calcul Intensif]. The support of the COST Action CM0805 ‘Chemical Cosmos’ is gratefully acknowledged.

References

  1. 1.
    Nussbaumer H (1986) Astron Astrophys 155:205 Google Scholar
  2. 2.
    Honvault P, Gargaud M, Bacchus-Montabonel MC, McCarroll R (1995) Astron Astrophys 302:931 Google Scholar
  3. 3.
    Gargaud M, Bacchus-Montabonel MC, McCarroll R (1993) J Chem Phys 99:4495 CrossRefGoogle Scholar
  4. 4.
    Honvault P, Bacchus-Montabonel MC, Gargaud M, McCarroll R (1998) Chem Phys 238:401 CrossRefGoogle Scholar
  5. 5.
    Wakelam V et al. (2012) Astrophys J Suppl Ser 199:21 CrossRefGoogle Scholar
  6. 6.
    Bene E, Vibók Á, Halász GJ, Bacchus-Montabonel MC (2008) Chem Phys Lett 455:159 CrossRefGoogle Scholar
  7. 7.
    Bene E, Martínez P, Halász GJ, Vibók Á, Bacchus-Montabonel MC (2009) Phys Rev A 80:012711 CrossRefGoogle Scholar
  8. 8.
    Teyssier D, Fossé D, Gerin M, Pety J, Abergel A, Roueff E (2004) Astron Astrophys 417:135 CrossRefGoogle Scholar
  9. 9.
    The UMIST database for Astrochemistry. http://www.udfa.net
  10. 10.
    Bacchus-Montabonel MC, Talbi D (2008) Chem Phys Lett 467:28 CrossRefGoogle Scholar
  11. 11.
    Chenel A, Mangaud E, Justum Y, Talbi D, Bacchus-Montabonel MC, Desouter-Lecomte M (2010) J Phys B 43:245701 Google Scholar
  12. 12.
    Bacchus-Montabonel MC, Tergiman YS (2010) Chem Phys Lett 497:18 CrossRefGoogle Scholar
  13. 13.
    Bacchus-Montabonel MC (1999) Phys Rev A 59:3569 CrossRefGoogle Scholar
  14. 14.
    Errea LF, Macías A, Méndez L, Riera A (1999) J Phys B 32:4065 Google Scholar
  15. 15.
    Unterreiter E, Schweinzer J, Winter HP (1991) J Phys B 24:1003 CrossRefGoogle Scholar
  16. 16.
    Burns D, Greenwood JB, Bajajova KR, McCullough RW, Geddes J, Gilbody HB (1997) J Phys B 30:1531 CrossRefGoogle Scholar
  17. 17.
    Gao H, Kwong VHS (2003) Phys Rev A 68:052704 CrossRefGoogle Scholar
  18. 18.
    Zare RN (1988) Angular momentum. World Scientific, New York Google Scholar
  19. 19.
    Shtermin PS, Vasyutinskii OS (2008) J Chem Phys 128:194314 CrossRefGoogle Scholar
  20. 20.
    Bacchus-Montabonel MC, Vaeck N, Lasorne B, Desouter-Lecomte M (2003) Chem Phys Lett 374:307 CrossRefGoogle Scholar
  21. 21.
    Bacchus-Montabonel MC (1987) Phys Rev A 36:1994 CrossRefGoogle Scholar
  22. 22.
    Bacchus-Montabonel MC, Courbin C, McCarroll R (1991) J Phys B 24:4409 Google Scholar
  23. 23.
    Gargaud M, Fraija F, Bacchus-Montabonel MC, McCarroll R (1994) J Phys B 27:3985 Google Scholar
  24. 24.
    Vaeck N, Bacchus-Montabonel MC, Baloïtcha E, Desouter-Lecomte M (2001) Phys Rev A 63:042704 CrossRefGoogle Scholar
  25. 25.
    Baloïtcha E, Desouter-Lecomte M, Bacchus-Montabonel MC, Vaeck N (2001) J Chem Phys 114:8741 CrossRefGoogle Scholar
  26. 26.
    Feit MD, Fleck JA, Steiger A (1982) J Comput Phys 47:412 CrossRefGoogle Scholar
  27. 27.
    Alvarellos J, Metiu H (1988) J Chem Phys 88:4957 CrossRefGoogle Scholar
  28. 28.
    Bransden BH, McDowell MRC (1992) Charge exchange and the theory of ion-atom collisions. Clarendon, Oxford Google Scholar
  29. 29.
    Allan RJ, Courbin C, Salas P, Wahnon P (1990) J Phys B 23:L461 Google Scholar
  30. 30.
    Linguerri R, Hochlaf M, Bacchus-Montabonel MC, Desouter-Lecomte M (2013) Phys Chem Chem Phys 15:824 CrossRefGoogle Scholar
  31. 31.
    Werner HJ, Knowles P, MOLPRO package of ab initio programs Google Scholar
  32. 32.
    Woon DE, Dunning TH Jr (1993) J Chem Phys 98:1358 CrossRefGoogle Scholar
  33. 33.
    Nicklass A, Dolg M, Stoll H, Preuss H (1995) J Chem Phys 102:8942 CrossRefGoogle Scholar
  34. 34.
    NIST atomic spectra database levels. http://www.physics.nist.gov/cgi-bin/AtData:main_asd
  35. 35.
    Larsson M (1985) Chem Phys Lett 117:331 CrossRefGoogle Scholar
  36. 36.
    Honjou N (2008) Chem Phys 344:128 CrossRefGoogle Scholar

Copyright information

© Springer International Publishing Switzerland 2013

Authors and Affiliations

  1. 1.Institut Lumière Matière, UMR5306, Université Lyon 1-CNRSUniversité de LyonVilleurbanne CedexFrance

Personalised recommendations