Correlation between energy transfer rate and atomization energy of some trinitro aromatic explosive molecules

Chinese Journal of Chemical Physics

Volumn 21, Issue 3, 2008, Pages 250-254

  Ge, Su Hong ^a,b   Cheng, Xin Lu ^b   Liu, Zheng Lai ^a   Yang, Xiang Dong ^b   Dong, Fang Fang ^b  

^a HEXI UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Atomization energy; Doorway region; Normal mode vibration; Secondary explosive

Indexed keywords

DENSITY FUNCTIONAL THEORY; DOORS; ENERGY TRANSFER; EXPLOSIVES; MOLECULES;

ATOMIZATION ENERGIES; DOORWAY REGION; ENERGY-TRANSFER RATE; LINEAR CORRELATION; MOLECULAR ATOMIZATION ENERGIES; NORMAL MODE VIBRATIONS; SECONDARY EXPLOSIVE;

ATOMIZATION;

EID: 56549120370     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-0068/21/03/250-254     Document Type: Article

References (32)

1. Brill T B and P J Brush 1992 Phil. Trans. R. Soc. London, Ser. A 339 377
2. Behrens R and S Bulusu 1996 Mater. Res. Soc. Symp. Proc. 418 119
3. Manaa M R, L E Fried, C F Melius, M Elstner 2002 Th. Frauenheim, J. Phys. Chem. 106 9024
4. Byrd E F C, G E Scuseria and C F Chabalowski 2003 J. Phys. Chem. 108 13100
5. Guo Y Q, M Greenfield and E R Bemstein 2005 J. Chem. Phys. 122 244310
6. Tonokura S, K Ye and M Koshi 2003 Combust. Flame 132 240
7. Fried L E and A J Ruggiero 1994 J. Phys. Chem. 98 9786
8. Dlott D D and M D Fayer 1990 J. Chem. Phys. 92 3798
9. McNesby K L and C S Coffey 1997 J. Phys. Chem. B 101 3097
10. Chapman D L 1899 Phil. Mag. 213 47
11. Davis W C 1981 Sei. Am. 256 106
12. Tarver C M 1982 Combust. Flame 46 157
13. Tarver C and D Calef 1988 Lawrence Livermore Tech. Rept. UCRL-52000-88-1.2, Energy and Technolop Reoiew I Jan-Feb
14. Zcl'dovich Y B and Y P Raizer 1966 Physics of Shock Waves and High-Temperature Hydrodynamic Phenomena (New York: Academic Press) p 22
15. Coffcy C S and E T Toton 1982 J. Chem. Phys. 76 949
16. Zerilli F J and E T Toton 1984 Phys. Rev. B 29 5891
17. Dlott D D 1989 in Laser Spectroscopy of Solids II (Berlin: Springer-Verlag) p 45
18. Tokmakoff A, M D Fayer and D D Dlott 1993 J. Phys. Chem. 97 1901
19. Califano S, V Schettino and N Neto 1981 Lottice Dynamics of Molecular Crystals (Berlin: Springer-Verlag) p 79
20. Hess L A and P N Prasad 1980 J. Chem. Phys. 72 573
21. Delle R, G Valle, P F Fracassi, R Righini and S Califano 1983 Chem. Phys. 74 179
22. Righini R 1984 Chem. Phys. 84 7
23. Wei T G and R E Wyatt 1990 J. Phys. Condens. Matter 2 9787
24. Ishiguchi M, M Yoshida, Y Nakayama and T Matsumura 2004 Correlation between Energy Transfer Rates and Drop Hammer Sensitivities of Some Explosives http://www.icube-t.co.jp/isem2002/img/abstract.pdf
25. Labanowski J K and J W Andzelm 1991 Density Functional Methods in Chemistry (New York: Springer-Verlag) p 8
26. Owens F J 1996 THEOCHEM. 370 11
27. Rice B M, S Sahu and F J Owens 2002 THEOCHEM. 583 69
28. Becke A D 1993 J. Chem. Phys. 98 5648
29. Perdew J P and Y Wang 1992 Phys. Rev. B 45 13244
30. Ditchfield R, W J Hehre and J A Pople 1971 J. Chem. Phys. 54 724
31. Frisch M. J., G. W Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P Piskorz, I Komaromi, R Gomperts, R L Martin, D J Fox, T Keith, M A Al-Laham, C Y Peng, A Nanayakkara, C Gonzalez, M Challacombe, P M W Gill, B G Johnson, W Chen, M W Wong, J L Andres, M Head-Gordon, E S Replogle and J A Pople 1998 Gaussian (Pittsburgh, PA: Gaussian, Inc.) 98, Revision A.9
32. Janni J, B D Gilbert, R W Field and J I Steinfeld 1997 Spectraochimi. Acta A 53 1375