Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules

Journal of Chemical Physics

Volumn 126, Issue 23, 2007, Pages

  Kimmel, Anna V ^a,b   Sushko, Peter V ^b   Shluger, Alexander L ^b   Kuklja, Maija M ^a,c  

^a UNIVERSITY OF NEVADA   (United States)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c NATIONAL SCIENCE FOUNDATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ELECTRONIC EXCITATION; GAS PHASE; NEGATIVELY CHARGED STATES;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; EXCITED STATES; ISOMERIZATION; MOLECULAR DYNAMICS;

AROMATIC COMPOUNDS;

EID: 34547244108     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2741530     Document Type: Article

References (65)

1. N. V. Latypov, J. Bergman, A. Langlet, U. Wellmar, and U. Bemm, Tetrahedron 54, 11525 (1998).
2. H. Östmark, A. Langlet, H. Bergman, N. Winborg, U. Wellmar, and U. Bemm, Proceedings of the 11th International Detonation Symposium (Office of Naval Research, Arlington, VA, 1998), p. 807; S. Karlsson, H. Östmark, C. Eldsäter, T. Carlsson, H. Bergman, S. Wallin, and A. Pettersson, 12th International Symposium on Detonation Proceedings (Office of Naval Research, Arlington, VA, 2002), pp. 286-291.
3. H. Östmark, A. Langlet, H. Bergman, N. Winborg, U. Wellmar, and U. Bemm, Proceedings of the 11th International Detonation Symposium (Office of Naval Research, Arlington, VA, 1998), p. 807; S. Karlsson, H. Östmark, C. Eldsäter, T. Carlsson, H. Bergman, S. Wallin, and A. Pettersson, 12th International Symposium on Detonation Proceedings (Office of Naval Research, Arlington, VA, 2002), pp. 286-291.
4. H.-X. Gao, F.-Q. Zhao, R.-Z. Hu, Q. Pan, B.-Z. Wang, X.-W. Yang, Y. Gao, and S.-L. Gao, Chin. J. Chem. 24, 177 (2006).
5. U. Bemm and H. Östmark, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. C54, 1997 (1999).
6. T. B. Brill, in Energetic Materials: Detonation, Combustion, edited by, P. A. Politzer, and, J. S. Murray, (Elsevier, Amsterdam and NY, 2003).
7. G. I. Kanel, S. V. Razorenov, A. V. Utkin, and V. E. Fortov, Shock-Wave Phenomena in Condensed Matter (Yanusz-K, Moscow, 1996).
8. C. M. Tarver, J. W. Kury, and R. D. Breithaupt, J. Appl. Phys. 0021-8979 10.1063/1.365739 82, 3771 (1997); C. M. Traver, J. Phys. Chem. A 101, 4845 (1997).
9. C. M. Tarver, J. W. Kury, and R. D. Breithaupt, J. Appl. Phys. 0021-8979 10.1063/1.365739 82, 3771 (1997); C. M. Traver, J. Phys. Chem. A 101, 4845 (1997).
10. A. N. Dremin, Combust., Explos. Shock Waves 36, 704 (2000).
11. F. P. Bowden and Y. D. Yoffe, Initiation and Growth of Explosion in Liquids and Solids (Cambridge University Press, London, 1952), pp. 64-65.
12. F. Williams, Adv. Chem. Phys. 21, 289 (1971).
13. A. Tokmakoff, M. D. Fayer, and D. D. Dlott, J. Phys. Chem. 97, 1901 (1993).
14. D. D. Dlott, Annu. Rev. Phys. Chem. 50, 251 (1999).
15. A. N. Dremin, Chem. Phys. Rep. 14, 1851 (1995).
16. B. P. Aduev, E. D. Aluker, G. M. Belokurov, and A. G. Krechetov, Chem. Phys. Rep. 1074-1550 16, 1479 (1997); B. P. Aduev, E. D. Aluker, G. M. Belokurov, and A. G. Krechetov, Chem. Phys. Rep. 17, 469 (1998).
17. B. P. Aduev, E. D. Aluker, G. M. Belokurov, and A. G. Krechetov, Chem. Phys. Rep. 1074-1550 16, 1479 (1997); B. P. Aduev, E. D. Aluker, G. M. Belokurov, and A. G. Krechetov, Chem. Phys. Rep. 17, 469 (1998).
18. B. P. Aduev, E. D. Aluker, G. M. Belokurov, and A. G. Krechetov, JETP 89, 906 (1999).
19. E. D. Aluker, B. P. Aduev, A. G. Krechetov, D. R. Nurmukhametov, A. S. Pashpekin, E. V. Tupitsyn, and V. N. Shvaiko, J. Appl. Phys. 89, 4156 (2001).
20. J. J. Gilman, Chem. Propulsion Inf. Agency 589, 379 (1992).
21. W. L. Elban, R. G. Rosemeir, K. C. You, and R. W. Armstrong, Chem. Propulsion Inf. Agency 404, 81 (1984).
22. G. E. Duval, in Shock Waves in Condensed Matter, edited by, Y. M. Gupta, (Plenum, New York, 1985).
23. J. K. Denies, Chem. Propulsion Inf. Agency 404, 19 (1984).
24. F. J. Owens and J. J. Sharma, J. Appl. Phys. 51, 1494 (1979).
25. H. S. Im and E. R. Bernshtein, J. Chem. Phys. 113, 7911 (2000).
26. E. Reed, J. D. Joannopoulos, and L. E. Fried, Phys. Rev. B 62, 24 (2000).
27. M. R. Manaa and L. E. Fried, J. Phys. Chem. 103, 9349 (1999).
28. C. J. Wu and L. E. Fried, J. Phys. Chem. A 1089-5639 10.1021/jp001019r 104, 6447 (2000); C. J. Wu, L. H. Yang, L. E. Fried, J. Quenneville, and T. J. Martinez, Phys. Rev. B 67, 235101 (2003).
29. C. J. Wu and L. E. Fried, J. Phys. Chem. A 1089-5639 10.1021/jp001019r 104, 6447 (2000); C. J. Wu, L. H. Yang, L. E. Fried, J. Quenneville, and T. J. Martinez, Phys. Rev. B 67, 235101 (2003).
30. M. M. Kuklja, E. V. Stefanovich, and A. B. Kunz, J. Chem. Phys. 112, 7 (2000).
31. M. M. Kuklja and A. B. Kunz, J. Appl. Phys. 87, 5 (2000).
32. M. M. Kuklja and A. B. Kunz, J. Phys. Chem. B 103, 8427 (1999).
33. M. M. Kuklja, S. Rashkeev, and F. Zerilli, Appl. Phys. Lett. 82, 1371 (2003).
34. M. M. Kuklja, S. Rashkeev, and F. J. Zerilli, Appl. Phys. Lett. 89, 071904 (2006).
35. M. M. Kuklja and A. B. Kunz, Mater. Res. Soc. Symp. Proc. 538, 347 (1999).
36. M. M. Kuklja and A. B. Kunz, J. Appl. Phys. 89, 4962 (2001).
37. M. M. Kuklja, Appl. Phys. A: Mater. Sci. Process. 76, 359 (2003).
38. M. M. Kuklja, F. J. Zerilli, and P. V. Sushko, Mater. Res. Soc. Symp. Proc. 800, 211 (2004).
39. D. C. Sorescu, J. A. Boatz, and D. L. Thompson, J. Phys. Chem. A 105, 5010 (2001).
40. A. Hu, B. Larade, H. Abou-Rachid, L.-S. Lussier, and H. Guo, Propellants, Explos., Pyrotech. 31, 355 (2006).
41. P. Politzer, M. C. Concha, M. E. Grice, J. S. Murray, P. Lane, and D. Habibollazadeh, J. Mol. Struct. 452, 75 (1998).
42. A. Gindulyt́, L. Masaa, L. Huang, and J. Karle, J. Phys. Chem. A 103, 11045 (1999).
43. X.-H. Ju, H.-M. Xiao, and Q.-Y. Xia, J. Chem. Phys. 119, 10247 (2003).
44. A. V. Kimmel, P. V. Sushko, M. M. Kuklja, and A. L. Shluger (unpublished).
45. A. D. Becke, J. Chem. Phys. 98, 5548 (1993).
46. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1998).
47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian Inc., Pittsburgh, PA, 2003.
48. C. F. Wilcox, Y.-X. Zhang, and S. H. Bauer, J. Mol. Struct.: THEOCHEM 538, 37 (2001).
49. M. R. Manaa and L. E. Fried, J. Phys. Chem. A 105, 6765 (2001).
50. A. C. Gonzalez, C. W. Larson, D. F. McMillen, and D. M. Golden, J. Phys. Chem. 89, 4809 (1985).
51. W. Tsang, D. Robaugh, and W. G. Mallard, J. Phys. Chem. 90, 5968 (1986).
52. T. B. Brill and K. J. James, 11th International Symposium on Detonation Proceedings (Office of Naval Research, Snowmass, 1998), pp. 89-90.
53. A. M. Wodtke, E. J. Hintsa, and Y. T. Lee, J. Phys. Chem. 90, 3558 (1986).
54. C. Lifshitz, M. Rejwan, I. Levin, and T. Peres, Int. J. Mass Spectrom. Ion Process. 84, 271 (1988).
55. M. J. S. Dewar, M. Shanshal, and S. D. Worley, J. Am. Chem. Soc. 91, 3590 (1969).
56. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds (Japan Scientific Society, Tokyo, 1981).
57. L. K. Koo, W. S. Chin, C. Y. Mok, and H. H. Huang, Bull. Singapore Natl. Inst. Chem. 18, 121 (1990).
58. M. Takezaki, N. Hirota, and M. Terazima, J. Phys. Chem. A 101, 3443 (1997).
59. T. B. Brill and K. James, Chem. Rev. (Washington, D.C.) 93, 2667 (1993).
60. P. S. Makashir and E. M. Kurian, J. Therm. Anal. 46, 225 (1996).
61. M. Farber and R. D. Srivastava, Combust. Flame 42, 165 (1981).
62. R. P. Saxon and M. Yoshimine, Can. J. Chem. 70, 572 (1992).
63. A. Gindulyt́, L. Masaa, L. Huang, and J. Karle, J. Phys. Chem. A 103, 11040 (1999).
64. Yu. Ya. Maksimov, Russ. J. Phys. Chem. 45, 441 (1971).
65. J. C. Oxley, J. L. Smith, H. Ye, R. L. McKenney, and P. R. Bolduc, J. Phys. Chem. 99, 9593 (1995).