Ab initio calculations of reactive pathways for α-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX)

Journal of Physical Chemistry A

Volumn 104, Issue 48, 2000, Pages 11384-11389

  Lewis, James P ^a   Glaesemann, Kurt R ^a   VanOpdorp, Kirk ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; DECOMPOSITION; DISSOCIATION; GASES; MOLECULAR DYNAMICS; NITROGEN OXIDES; NITROSAMINES; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY; NITRAMINE DECOMPOSITION; NITROGEN-NITROGEN; REACTIVE PATHWAYS; RING FISSION;

ORGANIC COMPOUNDS;

EID: 0034510538     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002173g     Document Type: Article

References (40)

1. Cooper, P. W.; Kurowski, S. R. Introduction to the Technology of Explosives; Wiley: New York, 1996.
2. Akhaven, J. The Chemistry of Explosives; Royal Society of Chemistry: Cambridge, U.K., 1998.
3. Wu, C. J.; Fried, L. E. J. Phys. Chem. A 1997 101, 8675.
4. Harris, N. J.; Lammertsma, K. J. Am. Chem. Soc. 1997, 119, 6583.
5. Manaa, M. R.; Fried, L. E. J. Phys. Chem. A 1999, 102, 9884.
6. Pai, S. V.; Chabalowski, C. F.; Rice, B. M. J. Phys. Chem. 1996, 100, 15368.
7. Rice, B. M.; Chabalowski, C. F. J. Phys. Chem. A 1997 101, 8720.
8. Chakraborty, D.; Muller, R. P.; Dasgupta, S.; Goddard, W. A. J. Phys. Chem. A 2000, 104, 2261.
9. Lewis, J. P.; Sewell, T. D.; Evans, R. B.; Voth, G. A. J. Chem. Phys. B 2000, 104, 1009.
10. Behrens, R.; Bulusu, S. J. Phys. Chem. 1991, 95, 5838.
11. Behrens, R.; Bulusu, S. J. Phys. Chem. 1992, 96, 8877.
12. Behrens, R. J. Phys. Chem. 1990, 94, 6706.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
14. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, 864B.
15. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, 1133A.
16. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
17. Fan L.; Zeigler, T. J. Am. Chem. Soc. 1992, 114, 10890.
18. Andzelm, J.; Sosa, C.; R. A. Eades, R. A. J. Phys. Chem. 1993, 97, 4664.
19. Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994 221, 100.
20. Scuseria, G. E. J. Chem. Phys. 1992, /em 97, 7528.
21. Andzelm, J.; Baker, J.; Scheiner, A.; Wrinn, M. Int. J. Quantum Chem. 1995, 56, 733.
22. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
24. Hertwig, R. H.; Kohn, W. Chem. Phys. Lett. 1997, 268, 345.
25. Baker, J.; Andzelm, J.; Muir, M. J. Chem. Phys. 1995, 102, 2063.
26. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
28. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
29. Choi, C. S.; Boutin, H. P. Acta Crystallogr. B 1970, 26, 1235.
30. Cady, H. H.; Larson, A. C.; Cromer, D. T. Acta Crystallogr. 1963, 16, 617.
31. Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. 1974, 30, 1918.
32. Main, P.; Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. 1974 C41, 1351.
33. Boggs, T. L. In Fundamentals of Solid-Propellant Combustion; Kuo K. K., Summerfield, M., Eds.; American Institute of Aeronautics and Astronautics, Inc.: Boston, 1984; p 121.
34. Wight, C. A.; Botcher, T. R. J. Am. Chem. Soc. 1992, 114, 8303.
35. Botcher, T. R.; Wight, C. A. J. Phys. Chem. 1994, 97, 9149.
36. Botcher, T. R.; Wight, C. A. J. Phys. Chem. 1994, 98, 5541.
37. Zhao, X. S.; Hintsa, E. J.; Lee, Y. T. J. Chem. Phys. 1988, 88, 801.
38. Behrens, R: In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, The Netherlands, 1989; p 347.
39. Behrens, R.; Bulusu, S. J. Phys. Chem. 1992, 96, 8891.
40. Lofy, P. A. Ph.D. Thesis, Department of Chemistry, University of Utah, Salt Lake City, Utah, 1999.