Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX

Journal of Physical Chemistry B

Volumn 104, Issue 5, 2000, Pages 1009-1013

  Lewis, James P ^a   Sewell, Thomas D ^b   Evans, Richard B ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0344133184     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9926037     Document Type: Article

References (28)

1. Gibbs, T. R.; Popolato, A., Eds. LASL Explosive Property Data; University of California Press: Berkeley, 1980.
2. Skidmore, C. B.; Phillips, D. S.; Idar, D. J.; Son, S. F. In Conference Proceedings: Europyro 99 Vol. I, Association Francaise de Pyrotechnie: Brest, 1999; 2.
3. Idar, D. J.; Lucht, R. A.; Straight, J. W.; Scammon, R. J.; Browning, R. V.; Middleditch, J.; Dienes, J. K.; Skidmore, C. B.; Buntain, G. A. In Proceedings of the Eleventh International Detonation Symposium; Snowmass Village, CO, Aug 31 - Sept 4, 1999; Naval Surface Warfare Center: Indian Head, 1999; 335.
4. Melius, C. F.; Binkley, J. S. In Twenty-first Symposium (International) on Combustion; The Combustion Institute, 1986; 1953. Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: Norwell, MA, 1989; 21.
5. Melius, C. F.; Binkley, J. S. In Twenty-first Symposium (International) on Combustion; The Combustion Institute, 1986; 1953. Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: Norwell, MA, 1989; 21.
6. Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. Chem. Phys. Lett. 1993, 214, 603. Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. Combust. Flame 1994, 96, 343.
7. Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. Chem. Phys. Lett. 1993, 214, 603. Kohno, Y.; Maekawa, K.; Tsuchioka, T.; Hashizume, T.; Imamura, A. Combust. Flame 1994, 96, 343.
8. Harris, N. J.; Lammertsma, K. J. Am. Chem. Soc. 1997, 119, 6583.
9. Wu, C. J.; Fried, L. E. J. Phys. Chem. A 1997, 101, 8675.
10. Rice, B. M.; Chabalowski, C. F. J. Phys. Chem. A 1997, 101, 8720.
11. Kuklja, M. M.; Kunz, A. B. In Shock Compression Conference Proceedings UT, 1999; in press.
12. Hamann, D. R.; Schliiter, M.; Chiang, C. Phys. Rev. Lett. 1979, 43, 1494.
13. Bachelet, G. B.; Hamann, D. R.; Schliiter, M. Phys. Rev. B 1982, 26, 4199.
14. Harris, J. Phys. Rev. B 1985, 31, 1770.
15. Sankey, O. F.; Niklewski, D. J. Phys. Rev. B 1989, 40, 3979.
16. Sankey, O. F.; Demkov, A. A.; Windl, W.; Fritsch, J. H.; Lewis, J. P.; Fuentes-Cabrera, M. Int. J. Quantum Chem. 1998, 69, 327.
17. Demkov, A. A.; Ortega, J.; Sankey, O. F.; Grumbach, M. P. Phys. Rev. B 1995, 52, 1618.
18. Hellmann, H. Einfuhrung in die Quantumchemie; Franz Duetsche: Leipzig, 1937. Feynman, R. P. Phys. Rev. 1939, 56, 340.
19. Hellmann, H. Einfuhrung in die Quantumchemie; Franz Duetsche: Leipzig, 1937. Feynman, R. P. Phys. Rev. 1939, 56, 340.
20. Pulay, P. Theor. Chim. Acta 1979, 50, 299.
21. Chadi, D. J.; Cohen, M. L. Phys. Rev. B 1973, 8, 5747.
22. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
23. Cady, H. H.; Larson, A. C.; Cromner, D. T. Acta Crystallogr. 1963, 16, 617.
24. Choi, C. S.; Boutin, H. P. Acta Ctystallogr. B 1970, 26, 1235.
25. Cobbledick, R. E.; Small, R. W. H. Acta Crystallogr. B 1974, 30, 1918.
26. McCrone, W. C. In Physics and Chemistry of the Organic Solid State; Fox, D.; Labes, M. M.; Weissberger, A., Eds.; Wiley: New York, 1965; 725; Vol. II.
27. Olinger, B.; Roof, B.; Cady, H. In Actes du Symposium International sur le Comportment des Milieux Denses Sous Hautes Pressions Dynamiques; Editions du Commissariat al'Energie Atomique, Centre d'Etudes Nucleaires de Sarclay: Paris, 1978; 3.
28. Murnaghan, F. D. Finite Deformation of an Elastic Solid; Wiley: New York, 1951.