Mechanism for unimolecular decomposition of HMX (l,3,5,7-tetranitro-l,3,5,7-tetrazocine), an ab initio study

Journal of Physical Chemistry A

Volumn 105, Issue 8, 2001, Pages 1302-1314

  Chakraborty, Debashis ^a   Muller, Richard P ^a   Dasgupta, Siddharth ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; MOLECULES; NITROGEN COMPOUNDS; PHASE COMPOSITION; PYROLYSIS;

HOMOLYSIS PATHWAY; NITRAMINES;

ORGANIC COMPOUNDS;

EID: 0035281214     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0026181     Document Type: Article

References (47)

1. Zhao, X.; Hintsa, E. J.; Lee, Y. T. J. Chem. Phys. 1988, 88, 801.
2. (a) Suryanarayana, B.; Graybush, R. J.; Autera, J. R. Chem. Ind., London, 1967, 52, 2177.
3. (b) Bulusu, S.; Axenrod, T.; Milne, G. W. A. Org. Mass. Spectrom. 1970, 3, 13.
4. Goshgarian, B. B. AFPRL-TR-78-76 Oct 1978.
5. Farber, M.; Srivastava, R. D. Proc. 16th JANNAF Combust. Meeting; CPIA Publ. 308 1979, 2, 59.
6. Morgan, C. V.; Bayer, R. A. Combust. Flame 1979, 36, 99.
7. Oxley, J. C.; Kooh, A. B.; Szekers, R.; Zhans, W. J. Phys. Chem. 1994, 98, 7004.
8. Flanigan, D. A.; Stokes, B. B. AFRPL-TR-79-94 Oct 1980.
9. Schroeder, M. Proc. 16th JANNAF Combust. Meeting; CPIA Publ. 308; 1979, 2, 17.
10. Fifer, R. A. In Fundamentals of Solid Propellant Combustion, Progress in Astronautics and Aeronautics; Kuo, K. K., Summerfield, M., Eds.; AIAA Inc.: New York, 1984; Vol. 90, p 177.
11. Behrens, R., Jr.; Bulusu, S. J. Phys. Chem. 1991, 95, 5838.
12. Behrens, R., Jr. Int. J. Chem. Kinet. 1990, 22, 135.
13. Behrens, R., Jr. J. Phys. Chem. 1990, 94, 6706.
14. Boggs, T. L. In Fundamentals of Solid Propellant Combustion, Progress in Astronautics and Aeronautics; Kuo, K. K., Summerfield, M., Eds.; AIAA Inc.: New York, 1984; Vol. 90, p 121.
15. Tang, C.-J.; Lee, Y. J.; Kudva, G.; Litzinger, T. A. Combust. Flame 1999, 117, 170.
16. Tang, C.-J.; Lee, Y. J.; Litzinger, T. A. J. Prop. Power 1999, 15, 296.
17. Korobeinichev, O. P.; Kuibida, L. V.; Madirbaev, V. Zh. Fiz. Goreniya I Vzryva 1984, 20, 43.
18. Brill, T. B. 7. Prop. Power 1995, 11, 740.
19. Chakraborty, D.; Muller, R. P.; Dasgupta, S.; Goddard, W. A., III J. Phys. Chem. A 2000, 104, 2261.
20. Smith, G. D.; Bharadwaj, R. K. J. Phys. Chem. B 1999, 103, 3570.
21. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1998, 102, 6692.
22. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6783.
23. Pati, R.; Sahoo, N.; Das, T. P. J. Phys. Chem. A 1997, 101, 8302.
24. (a) Melius, C. F.; Binkley, J. S. Symp. (Int.) Combust., [Proc.], 21st 1986, 1953.
25. (b) Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, 1990; p 21.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648, 1372;
27. 1992, 96, 2155;
28. 1992, 97, 9173.
29. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
30. Wu, C. J.; Fried, L. E. J. Phys. Chem. A 1997, 101, 8675.
31. Harris, N. J.; Lammertsma, K. J. Am. Chem. Soc. 1997, 119, 6583.
32. (a) Jaguar 3.5; Schrödinger Inc.: Portland, OR, 1998.
33. (b) Greeley, B. H.; Russo, T. V.; Mainz, D. T.; Friesner, R. A.; Langlois, J.-M.; Goddard, W. A., III; Donnelly, M. N.; Ringnalda, R. E. J. Chem. Phys. 1994, 707, 4028.
34. Choi, C. S.; Boutin, H. P. Acta Crystallogr. 1970, B26, 1235.
35. Cady, H, H,; Larson, A. C.; Cromer, D. T. Acta Crystallogr. 1963, 76, 617.
36. Main, P.; Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. 1985, C41, 1351.
37. Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. 1974, B30, 1918.
38. Chakraborty, D.; Lin, M. C. In Solid Propellant Chemistry, Combustion, Progress in Astronautics and Aeronautics and Motor Interior Ballistics; Yang, V., Brill, T. B., Ren, W.-Z., Eds.; 2000; Vol. 185, p 33.
39. Harris, N. J.; Lammertsma, K. J. Am. Chem. Soc. 1996, 118, 8048. .
40. Harris, N. J.; Lammertsma, K. J. Phys. Chem. A 1997, 101, 1370.
41. Rice, B. M.; Adams, G. F.; Page, M.; Thompson, D. J. Chem. Phys. 1995, 99, 5016. .
42. Behrens, R., Jr.; Bulusu, S. J. Phys. Chem. 1992, 96, 8877, 8892.
43. Lee, Y.; Tang, C.-J.; Litzinger, T. A. Combust. Flame 1999, 117, 600.
44. Behrens, R., Jr.; Bulusu, S. Mater. Res. Soc. Symp. Proc. 1993, 290, 13.
45. Snyder, A. P.; Liebman, S. A.; Bulusu, S.; Schroeder, M. A.; Fifer, R. A. Org. Mass. Spectrom. 1991, 26, 1109.
46. Van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III, manuscript in preparation.
47. Yetter, R. A.; Dryer, F. L.; Allen, M. T.; Gatto, J. L. J. Prop. Power 1995, 77, 683.