Ab initio study of RDX decomposition mechanisms

Journal of Physical Chemistry A

Volumn 101, Issue 46, 1997, Pages 8675-8679

  Wu, Christine J ^a   Fried, Laurence E ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; CHEMICAL BONDS; COMPUTATIONAL METHODS; MOLECULAR DYNAMICS; PYROLYSIS; REACTION KINETICS;

FIRST PRINCIPLES GRADIENT CORRECTED DENSITY FUNCTIONAL THEORY; HEXAHYDROTRINITROTRIAZINE; TRANSITION STATE THEORY;

AROMATIC COMPOUNDS;

EID: 0031274945     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970678+     Document Type: Article

References (52)

1. Fickett, W.; Davis, W. C. Detonation; University of California Press: Los Angeles, 1979.
2. Ree, F. H. J. Chem. Phys. 1984, 81, 1251.
3. Fried, Laurence E.; Souers, P. Clark Propellants, Explos. Pyrotech. 1996, 21, 215.
4. Behrens, R. Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, The Netherlands, 1990; p 347.
5. Wight, C. A.; Botcher, T. R. J. Am. Chem. Soc. 1992, 114, 8303.
6. Botcher, T. R.; Wight, C. A. J. Phys. Chem. 1993, 97, 9149.
7. Botcher, T. R.; Wight, C. A. J. Phys. Chem. 1994, 98, 5541.
8. Zhao, X. S.; Hintsa, E. J.; Lee, Y. T. J. Chem. Phys. 1988, 88, 801.
9. Brill, T. B.; Gongwer, P. E.; Williams, G. K. J. Phys. Chem. 1994, 98, 12242.
10. Melius, C. F.; Binkley, J. S. Twenty-first Symposium (International) on Combustion, [Proceedings]; The Combustion Institute, 1986, p 1953.
11. Habibollahzadeh, D.; Grodzicki, M.; Seminario, J. M.; Politzer, P. J. Phys. Chem. 1991, 95, 7699.
12. Kohn, W.; Sham, L. Phys. Rev. A 1965, 140, 1133.
13. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
14. Fan, L.; Ziegler, T. J. Am. Chem. Soc. 1992, 114, 10890.
15. Andzelm, J.; Sosa, C.; Eades, R. A. J. Phys. Chem. 1993, 97, 4664.
16. Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100.
17. Sewell, T. D.; Thompson, D. L. J. Phys. Chem. 1991, 95, 6229.
18. Chambers, C. C.; Thompson, D. L. J. Phys. Chem. 1995, 99, 15881.
19. Fitzgerald, G.; Andzelm, J. J. Phys. Chem. 1991, 95, 10531.
20. Andzelm, J.; Wimmer, E. Physica B 1991, 172, 307.
21. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
22. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1992, 197, 499.
23. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
24. Seminario, J. M. Int. J. Quantum Chem. 1994, 28, 655.
25. Chermette, H.; Lembarki, A.; Gulbinat, P.; Weber, J. Int. J. Quantum Chem. 1995, 56, 753.
26. Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931.
27. Jursic, B. S. Int. J. Quant. Chem. 1996, 58, 41.
28. Barone, V.; Adamo, C.; Mele, F. Chem. Phys. Lett. 1996, 249, 290.
29. Scuseria, G. E. J. Chem. Phys. 1992, 97, 7528.
30. Andzelm, J.; Baker, J.; Scheiner, A.; Wrinn, M. Int. J. Quantum Chem. 1995, 56, 733.
31. Baker, J.; Andzelm, J.; Muir, M. J. Chem. Phys. 1995, 102, 2063.
32. Baker, J.; Andzelm, J.; Muir, M.; Taylor, P. R. Chem. Phys. Lett. 1995, 237, 53.
33. Truong, T. N.; Duncan, W. J. Chem. Phys. 1994, 101, 7408.
34. Zhang, Q.; Bell, R.; Truong, T. N. J. Phys. Chem. 1995, 99, 592.
35. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
36. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
37. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
39. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
40. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
41. Dunning, T. H., Jr.; Hay, P. J. Modern Theoretical Chemistry; Plenum: New York, 1976.
42. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
43. Seminario, J. M.; Politzer, P. Int. J. Quantum Chem., Quantum Chem. Symp. 1992, 26, 497.
44. Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
45. Perdew, J. P.; Burke, K. Int. J. Quant. Chem. 1996, 57, 309.
46. Choi, C. S.; Prince, E. Acta Crystallogr. 1972, B28, 2857.
47. Shishkov, I. F.; Vilkov, L. V.; Kolonits, M.; Rozsondai, B. Struct. Chem. 1991, 2, 57.
48. Gorin, E. Acta Physicochem. U.S.S.R 1938, 9, 661.
49. Johnson, H. S.; Goldfinger, P. J. Chem. Phys. 1962, 37, 700.
50. Johnston, H. S. Gas Phase Reaction Rate Theory; Ronald: New York, 1966.
51. Bennett, C. H. Algorithms for Chemical Computations: ACS Symposium Series, Vol. 46: Am. Chem. Soc.: Washington, DC, 1977.
52. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.