Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states

Journal of Chemical Physics

Volumn 123, Issue 13, 2005, Pages

  Zyubina, T S ^a,b   Dyakov, Y A ^a   Lin, S H ^a   Bandrauk, A D ^c   Mebel, A M ^d  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

^c UNIVERSITÉ DE SHERBROOKE   (Canada)

^d FLORIDA INTERNATIONAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AVAILABLE ENERGIES; PROTON MIGRATION; TRIPLET STATES; VIBRATIONAL ENERGIES;

CHEMICAL REACTIONS; DISSOCIATION; ELECTRONIC STRUCTURE; GROUND STATE; ISOMERIZATION; PROTONS;

ACETYLENE;

EID: 26444478567     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2050649     Document Type: Article

References (53)

1. T. Ast, J. H. Beynon, and R. G. Cooks, Org. Mass Spectrom. 6, 749 (1972).
2. J. Appel, J. Durup, F. C. Fehsenfeld, and P. Fournier, J. Phys. B 7, 406 (1974).
3. M. Thompson, P. A. Hewitt, and D. S. Wooliscroft, Anal. Chem. 48, 1336 (1976).
4. R. R. Rye, T. E. Madey, J. E. Houston, and P. H. Holloway, J. Chem. Phys. 69, 1504 (1978).
5. A. H. Laufer, J. Chem. Phys. 73, 49 (1980).
6. J. R. Appling, B. E. Jones, L. E. Abbey, D. E. Bostwick, and T. F. Moran, Org. Mass Spectrom. 18, 282 (1983).
7. A. Fahr and A. H. Laufer, J. Chem. Phys. 83, 908 (1985).
8. K. M. Ervin, J. Ho, and W. C. Lineberger, J. Chem. Phys. 91, 5974 (1989).
9. S. R. Andrews, F. M. Harris, and D. E. Parry, Chem. Phys. 166, 69 (1992).
10. R. Thissen, J. Delwiche, J. M. Robbe, D. Duflot, J. P. Flament, and J. H. D. Eland, J. Chem. Phys. 99, 6590 (1993).
11. N. Chang, M. Shen, and C. Yu, J. Chem. Phys. 106, 3237 (1996).
12. F. X. Gadea, S. Mathieu, and L. S. Cederbaum, J. Mol. Struct.: THEOCHEM 401, 15 (1997).
13. J. Levin, H. Feldman, A. Baer, D. Ben-Hamu, O. Heber, D. Zajfman, and Z. Vager, Phys. Rev. Lett. 81, 3347 (1998).
14. H. K. Srivastava, A. Conjusteau, H. Mabuchi, A. Callegari, K. K. Lehmann, G. Scoles, M. L. Silva, and R. W. Field, J. Chem. Phys. 113, 7376 (2000).
15. M. J. Jensen, U. V. Pedersen, and L. H. Andersen, Phys. Rev. Lett. 84, 1128 (2000).
16. T. Osipov, C. L. Cocke, M. H. Prior, A. Landers, Th. Weber, O. Jagutzki, L. Schmidt, H. Schmidt-Böcking, and R. Dörner, Phys. Rev. Lett. 90, 233002 (2003).
17. A. W. Hanner, L. E. Abbey, D. E. Bostwick, E. M. Burgess, and T. F. Moran, Org. Mass Spectrom. 17, 19 (1982).
18. J. A. Pople, M. J. Frisch, K. Raghavachari, and P. v. R. Schleyer, J. Comput. Chem. 3, 468 (1982).
19. T. Carrington, Jr., L. M. Hubbard, H. F. Schaerfer, and W. H. Miller, J. Chem. Phys. 80, 4347 (1984).
20. G. W. Burdick, G. C. Shields, J. R. Appling, and T. F. Moran, Int. J. Mass Spectrom. Ion Processes 64, 315 (1985).
21. J. R. Appling and T. F. Moran, Chem. Phys. Lett. 118, 188 (1985).
22. G. C. Shields and T. F. Moran, Theor. Chim. Acta 69, 147 (1986).
23. D. Duflot, J.-M. Robbe, and J.-P. Flament, J. Chem. Phys. 102, 355 (1995).
24. S. Chelkowski, C. Foisy, and A. D. Bandrauk, Phys. Rev. A 57, 1176 (1998).
25. A. D. Bandrauk and S. Chelkowski, Chem. Phys. Lett. 336, 578 (2001).
26. F. Ĺgaŕ, I. V. Litvinyuk, P. W. Dooley, F. Qúŕ, A. D. Bandrauk, D. M. Villeneuve, and P. B. Corkum, Phys. Rev. Lett. 91, 093002 (2003).
27. T. S. Zyubina, S. H. Lin, A. D. Bandrauk, and A. M. Mebel, Chem. Phys. Lett. 393, 470 (2004).
28. A. M. Mebel, T. S. Zyubina, Y. A. Dyakov, A. D. Bandrauk, and S. H. Lin, Int. J. Quantum Chem. 102, 506 (2005).
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
30. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
31. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
32. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
33. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
34. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
35. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
36. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN98., revision A.7, Gaussian, Inc., Pittsburgh, PA. 1998.
37. H.-J. Werner, P. J. Knowles, J. Almlöf, MOLPRO is a package of ab initio programs (University of Cardiff, Cardiff, UK 2004).
38. T. Helgaker, H. J. Aa. Jensen, P. Joergensen, DALTON, a molecular electronic structure program, release 1.2 (University of Oslo, Oslo, Norway 2001).
39. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
40. J. Gauss and D. Cremer, Chem. Phys. Lett. 150, 280 (1988).
41. E. A. Salter, G. W. Trucks, and R. J. Barlett, J. Chem. Phys. 90, 1752 (1989).
42. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 199 (1989).
43. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990).
44. T. S. Zyubina, G.-S. Kim, S. H. Lin, A. M. Mebel, and A. D. Bandrauk, Chem. Phys. Lett. 359, 253 (2002).
45. T. S. Zyubina, G.-S. Kim, A. M. Mebel, S. H. Lin, and A. D. Bandrauk, J. Theor. Comput. Chem. 2, 205 (2003).
46. R. Thissen, Ph.D. thesis, Universit́ de Lìge, 1993.
47. H. Eyring, S. H. Lin, and S. M. Lin, Basic Chemical Kinetics (Wiley, New York, 1980).
48. P. J. Robinson and K. A. Holbrook, Unimolecular Reactions (Wiley, New York, 1972).
49. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice-Hall, New Jersey, 1999).
50. M. Schmidt, S. Dobosz, P. Meynadier, P. D'Olivera, D. Normand, E. Charron, and A. Suzor-Weiner, Phys. Rev. A 60, 4706 (1999).
51. L. J. Frasinski, K. Codling, and P. A. Hatherly, Science 246, 1029 (1989).
52. P. A. Hatherly, L. J. Frasinski, K. Codling, A. J. Langley, and W. Shaikh, J. Phys. B 23, L291 (1990).
53. J. Levesque, S. Chelkowski, and A. D. Bandrauk, J. Phys. Chem. A 107, 3457 (2003).