Counter-ion perturbation of the fragmentation pathways of multiply charged anions: Evidence for exit channel complexes on the fragmentation potential energy surfaces

Journal of Chemical Physics

Volumn 125, Issue 2, 2006, Pages

  Burke, Ruth M ^a   Boxford, William E ^a   Dessent, Caroline E H ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ELECTRONIC STRUCTURE; GROUND STATE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

DIANIONS; EXIT-CHANNEL COMPLEX; FRAGMENTATION PRODUCTS; POTENTIAL ENERGY SURFACES;

NEGATIVE IONS;

EID: 33746046031     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2219116     Document Type: Article

References (37)

1. W. H. Robertson and M. A. Johnson, Annu. Rev. Phys. Chem. 54, 173 (2003).
2. M. A. Duncan, Annu. Rev. Phys. Chem. 48, 69 (1997).
3. C. E. H. Dessent and K. Müller-Dethlefs, Chem. Rev. (Washington, D.C.) 100, 3999 (2000).
4. G. Gregoire, C. Dedonder-Lardeux, I. Dimicoli, C. Jouvet, S. Martrenchard, and D. Solgadi, J. Chem. Phys. 112, 8794 (2000).
5. J. Kohno, F. Mafune, and T. Kondow, J. Phys. Chem. A 103, 1518 (1999).
6. P. Jungwirth, J. Phys. Chem. A 104, 145 (2000).
7. C. R. Gebhardt, H. Schroder, and K. L. Kompa, Nature (London) 400, 544 (1999).
8. G. Gregoire, V. Brenner, and P. Millie, J. Phys. Chem. A 104, 5204 (2000).
9. G. E. Walrafen, J. Chem. Phys. 43, 479 (1965).
10. For a review see the following. D. E. Irish and M. H. Brooker, Advances in Infrared and Reman Spectroscopy, vol. 2, chapter 6, edited by R. J. H. Clark and R. E. Hester (Heyden, London, 1976).
11. M. K. Scheller, R. N. Compton, and L. S. Cederbaum, Science 270, 1160 (1995).
12. L. S. Wang, Comm. Mod. Phys. 2, D207 (2001).
13. A. Dreuw and L. S. Cederbaum, Chem. Rev. (Washington, D.C.) 102, 181 (2002).
14. W. E. Boxford, J. K. Pearce, and C. E. H. Dessent, Chem. Phys. Lett. 399, 465 (2004).
15. X. B. Wang, C. F. Ding, J. B. Nicholas, D. A. Dixon, and L. S. Wang, J. Phys. Chem. A 103, 3423 (1999).
16. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Chem. Phys. 122, 054313 (2005).
17. R. Vandenbosch, D. I. Will, C. Cooper, B. Henry, and J. F. Liang, Chem. Phys. Lett. 274, 112 (1997).
18. A. K. Gupta and M. Krishnamurthy, Phys. Rev. A 67, 023201 (2003).
19. A. Dreuw and L. S. Cederbaum, J. Chem. Phys. 111, 1467 (1999).
20. V. V. Murashov and J. Leszczyniski, J. Mol. Struct.: THEOCHEM 529, 1 (2000).
21. S. M. Bachrach, M. Hare, and S. R. Kass, J. Am. Chem. Soc. 120, 12646 (1998).
22. R. E. March and J. F. Todd, Practical Aspects of Ion-Trap Mass Spectrometry, Vols. 1 and 2 (CRC Press, Boca Raton, FL, 1995).
23. K. J. Hart and S. A. McLuckey, J. Am. Soc. Mass Spectrom. 5, 250 (1994).
24. W. E. Boxford, M. O. A. El Ghazaly, C. E. H. Dessent, and S. Brøndsted Nielsen, Int. J. Mass. Spectrom. 244, 60 (2005).
25. M. J. Frisch et al., GAUSSIAN 03, Revision C.01, Gaussian, Inc., Wallingford, CT, 2004.
26. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
27. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
28. B. Chatterjee, F. A. Akin, C. C. Jarrold, and K. Raghavachari, J. Phys. Chem. A 109, 6880 (2005).
29. W. E. Boxford and C. E. H. Dessent, J. Phys. Chem. A 109, 5836 (2005).
30. G. Bojesen, P. Hveplund, T. J. D. Jorensen, and S. Braøndsted Nielsen, J. Chem. Phys. 113, 6608 (2000).
31. The % fragmentation curves for the ion-pair and the dianion are not directly comparable due to the different charges carried by the two complexes. The doubly charged dianion will experience higher single collision energies (Ref. 32), thus leading it to fragment at lower % CID energy than the singly charged ion-pair. The relationship between the collision energy and charge is not simple (Ref. 32), however, leading us to conclude that the difference between the ion-pair and dianion % fragmentation curves can be partially attributed to a higher barrier height for fragmentation of the ion-pair.
32. D. E. Goeringer and S. A. McLuckey, Rapid Commun. Mass Spectrom. 10, 328 (1996).
33. - and KCN, making this channel unfavorable.
34. We note that previous calculations on KCN predict a T-shaped structure (Ref. 35). At the B3LYP/LANL2DZ level employed in this work, the T-shaped structure did not represent a stable minimum. Single point calculations performed to test the effect of a T-shaped KCN geometry, indicated only very modest changes in the overall profile of the potential energy surface.
35. S. Petrie, Phys. Chem. Chem. Phys. 1, 2897 (1999).
36. W. E. Boxford and C. E. H. Dessent (unpublished).
37. 2- fragments via ionic fragmentation.