Statistical modeling of collision-induced dissociation thresholds

Journal of Chemical Physics

Volumn 106, Issue 11, 1997, Pages 4499-4508

  Rodgers, M T ^a   Ervin, Kent M ^b   Armentrout, P B ^a  

^a UNIVERSITY OF UTAH   (United States)

^b UNIVERSITY OF NEVADA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; CHEMICAL BONDS; CYCLOTRON RESONANCE; IONS; MASS SPECTROMETERS; MOLECULAR DYNAMICS; STATISTICAL METHODS; THERMODYNAMICS;

BOND ENERGY; COLLISION INDUCED DISSOCIATION; ION CYCLOTRON RESONANCE; IONIC CLUSTERS; KINETIC ENERGY; PHASE SPACE LIMIT;

DISSOCIATION;

EID: 0031101986     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473494     Document Type: Article

References (59)

1. T. O. Tiernan and R. L. C. Wu, Adv. Mass Spectrom. 7A, 136 (1978).
2. R. L. C. Wu and T. O. Tiernan, Planet Space Sci. 7, 735 (1981).
3. D. A. Prinslow and P. B. Armentrout, J. Chem. Phys. 94, 3563 (1991).
4. E. R. Fisher, B. L. Kickel, and P. B. Armentrout, J. Chem. Phys. 97, 4859 (1992).
5. E. R. Fisher, B. L. Kickel, and P. B. Armentrout, J. Phys. Chem. 97, 10204 (1993).
6. C. L. Haynes, W. Freysinger, and P. B. Armentrout, Int. J. Mass Spectrom. Ion Processes 149, 267 (1995).
7. C.-Y. Lin, R. C. Dunbar, C. L. Haynes, P. B. Armentrout, D. S. Tonner, and T. B. McMahon, J. Am. Chem. Soc. (in press).
8. S. T. Graul and R. R. Squires, J. Am. Chem. Soc. 112, 2517 (1990).
9. J. A. Paulino and R. R. Squires, J. Am. Chem. Soc. 113, 1845 (1991).
10. J. A. Paulino and R. R. Squires, J. Am. Chem. Soc. 113, 5573 (1991).
11. R. R. Squires, Int. J. Mass Spectrom. Ion Proc. 117, 565 (1992).
12. L. S. Sunderlin and R. R. Squires, J. Am. Chem. Soc. 115, 337 (1993).
13. T. D. Ranatunga, J. C. Poutsma, R. R. Squires, and H. I. Kenttämaa, Int. J. Mass Spectrom. Ion Proc. 128, L1 (1993).
14. P. G. Wenthold and R. R. Squires, J. Am. Chem. Soc. 116, 6401 (1994).
15. P. G. Wenthold and R. R. Squires, J. Phys. Chem. 99, 2002 (1995).
16. T. F. Magnera, D. E. David, and J. Michl, J. Am. Chem. Soc. 111, 4100 (1989).
17. T. F. Magnera, D. E. David, D. Stulik, R. G. Orth, H. T. Jonkman, and J. Michl, J. Am. Chem. Soc. 111, 5036 (1989).
18. P. J. Marinelli and R. R. Squires, J. Am. Chem. Soc. 111, 4101 (1989).
19. L. S. Sunderlin, D. Wang, and R. R. Squires, J. Am. Chem. Soc. 114, 2788 (1992).
20. L. S. Sunderlin, D. Wang, and R. R. Squires, J. Am. Chem. Soc. 15, 12060 (1993).
21. Our work in this area is reviewed in P. B. Armentrout, Acc. Chem. Res. 28, 430 (1995).
22. M. B. More, E. D. Glendening, D. Ray, D. Feller, and P. B. Armentrout, J. Phys. Chem. 100, 1605 (1996).
23. D. Ray, D. Feller, M. B. More, E. D. Glendening, and P. B. Armentrout, J. Phys. Chem. 100, 16116 (1996).
24. L. Capron, W. Y. Feng, C. Lifshitz, B. L. Tjelta, and P. B. Armentrout, J. Phys. Chem. 100, 16571 (1996).
25. M. T. Rodgers and P. B. Armentrout, J. Phys. Chem. (to be published).
26. M. T. Rodgers and P. B. Armentrout, J. Phys. Chem. (to be published).
27. S. G. Anderson, A. T. Blades, J. S. Klassen, and P. Kebarle, Int. J. Mass Spectrom. Ion Proc. 141, 217 (1995).
28. J. S. Klassen, S. G. Anderson, A. T. Blades, and P. Kebarle, J. Phys. Chem. 100, 14218 (1996).
29. A. Grushow and K. M. Ervin, J. Am. Chem. Soc. 117, 11612 (1995).
30. R. H. Schultz and P. B. Armentrout, Int. J. Mass Spectrom. Ion Proc. 107, 29 (1991).
31. Our work on metal clusters is reviewed in P. B. Armentrout, D. A. Hales, and L. Lian, Advances in Metal and Semiconductor Clusters, edited by M. A. Duncan (JAI Greenwich, 1994), Vol. 2, pp. 1-39.
32. N. F. Dalleska, K. Honma, and P. B. Armentrout, J. Am. Chem. Soc. 115, 12125 (1993).
33. S. T. Graul, M. E. Schnute, and R. R. Squires, Int. J. Mass Spectrom. Ion Proc. 96, 181 (1990).
34. L. S. Sunderlin and R. R. Squires, Chem. Phys. Lett. 212, 307 (1993).
35. L. Hanley, J. L. Whitten, and S. L. Anderson, J. Phys. Chem. 92, 5803 (1988).
36. M. B. Sowa-Resat, P. A. Hintz, and S. L. Anderson, J. Phys. Chem. 99, 10736 (1995).
37. R. H. Schultz, K. C. Crellin, and P. B. Armentrout, J. Am. Chem. Soc. 113, 8590 (1991).
38. K. M. Ervin and P. B. Armentrout, J. Chem. Phys. 83, 166 (1985).
39. N. F. Dalleska, K. Honma, L. S. Sunderlin, and P. B. Armentrout, J. Am. Chem. Soc. 116, 3519 (1994).
40. S. K. Loh, D. A. Hales, L. Lian, and P. B. Armentrout, J. Chem. Phys. 90, 5466 (1989).
41. F. A. Khan, D. E. Clemmer, R. H. Schultz, and P. B. Armentrout, J. Phys. Chem. 97, 7978 (1993).
42. T. S. Beyer and D. F. Swinehart, Comm. Assoc. Comput. Machines 16, 379 (1973); S. E. Stein and B. S. Rabinovitch, J. Chem. Phys. 58, 2438 (1973); Chem. Phys. Lett. 49, 1883 (1977).
43. T. S. Beyer and D. F. Swinehart, Comm. Assoc. Comput. Machines 16, 379 (1973); S. E. Stein and B. S. Rabinovitch, J. Chem. Phys. 58, 2438 (1973); Chem. Phys. Lett. 49, 1883 (1977).
44. T. S. Beyer and D. F. Swinehart, Comm. Assoc. Comput. Machines 16, 379 (1973); S. E. Stein and B. S. Rabinovitch, J. Chem. Phys. 58, 2438 (1973); Chem. Phys. Lett. 49, 1883 (1977).
45. R. G. Gilbert and S. C. Smith, Theory of Unimolecular and Recombination Reactions (Blackwell Scientific, Oxford, 1990).
46. D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, J. Phys. Chem. 100, 12771 (1996).
47. K. A. Holbrook, M. J. Pilling, and S. H. Robertson, Unimolecular Reactions, 2nd ed. (Wiley, New York, 1996).
48. F. Meyer, F. A. Khan, and P. B. Armentrout, J. Am. Chem. Soc. 117, 9740 (1995).
49. M. B. More, D. Ray, and P. B. Armentrout, J. Phys. Chem. (to be published).
50. M. B. More, D. Ray, and P. B. Armentrout, J. Phys. Chem. (submitted).
51. P. B. Armentrout and J. Simons, J. Am. Chem. Soc. 114, 8627 (1992).
52. C. Lifshitz, Adv. Mass Spectrom. 11, 113 (1989).
53. The term phase space limit is used here to denote the loosest possible transition state (and highest possible phase space). It should not be confused with phase space theory, the variation of the statistical theory that explicitly conserves angular momentum.
54. E. V. Waage and B. S. Rabinovitch, Chem. Rev. 70, 377 (1970).
55. The use of the average rotational energy in place of an explicit summation over the possible values of J has been justified elsewhere, see Refs. 45, 52, and R. A. Marcus, J. Chem. Phys. 43, 2658 (1965); 52, 1018 (1970).
56. The use of the average rotational energy in place of an explicit summation over the possible values of J has been justified elsewhere, see Refs. 45, 52, and R. A. Marcus, J. Chem. Phys. 43, 2658 (1965); 52, 1018 (1970).
57. ™ Computational Chemistry Software Package, Version 4.5, Hypercube Inc.
58. R. W. Taft, F. Anvia, J.-F. Gal, S. Walsh, M. Capon, M. C. Holmes, K. Hosn, G. Oloumi, R. Vasanwala, and S. Yazdani, Pure and Appl. Chem. 62, 17, (1990).
59. These various options have been coded into our data analysis program "CRUNCH" which is available from the authors.