Nonadiabatic reaction of energetic molecules

Accounts of Chemical Research

Volumn 43, Issue 12, 2010, Pages 1476-1485

  Bhattacharya, Atanu ^a   Guo, Yuanqing ^a   Bernstein, Elliot R ^a  

^a Department of Environmental and Radiological Health Sciences   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78650441340     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar100067f     Document Type: Article

References (26)

1. Bernstein, E. R. In Overviews of Recent Research on Energetic Materials; Thompson, D., Brill, T., Shaw, R., Eds.; World Scientific, Hackensack, NJ, 2004.
2. Williams, F. E. Electronic states of solid explosives and their probable role in detonations Adv. Chem. Phys. 1971, 21, 289-302
3. Sharma, J.; Beard, B. C.; Chaykovsky, M. Correlation of impact sensitivity with electronic levels and structure of molecules J. Phys. Chem. 1991, 95, 1209-1213
4. Gilman, J. Chemical reactions at detonation fronts in solids J. Philos. Mag. B 1995, 71, 1057-1068
5. Kuklja, M. M.; Aduev, B. P.; Aluker, E. D.; Krasheninin, V. I.; Krechetov, A. G.; Mitrofanov, A. Y. Role of electronic excitations in explosive decomposition of solids J. Appl. Phys. 2001, 89, 4156-4166
6. Windawi, H. M.; Varma, S. P.; Cooper, C. B.; Williams, F. Analysis of lead azide thin films by Rutherford backscattering J. Appl. Phys. 1976, 47, 3418-3420
7. Schanda, J.; Baron, B.; Williams, F. Luminescence of lead azide Acta Tech. Acad. Sci. Hung. 1975, 80, 185-192
8. Schanda, J.; Baron, B.; Williams, F. Low-temperature photoluminescence of lead azide J. Lumin. 1974, 9, 338-342
9. Varma, S. P.; Williams, F. Infrared absorption spectra of doped and undoped lead azide J. Chem. Phys. 1973, 59, 912-915
10. Hall, R. B.; Williams, F. Photodecomposition and electronic structure of lead azide J. Chem. Phys. 1973, 58, 1036-1042
11. Dremin, A. N.; Klimenko, V. Y.; Davidoua, O. N.; Zolodeva, T. A. Proc. 9th Symp. Detonation, Portland OR 1989, 319
12. + J. Phys. Chem. 1987, 91, 5139-5153
13. Sharma, J. Presented at the APS Topical Meeting on Shocks in Energetic Materials; Williamsburg VA, 1991.
14. Levine, R. D. Molecular Reaction Dynamics; Cambridge University Press: Cambridge, UK, 2005, p 264.
15. Worth, G. A.; Cederbaum, L. S. BEYOND BORN-OPPENHEIMER: Molecular dynamics through a conical intersections Annu. Rev. Phys. Chem. 2004, 55, 127-158
16. Domcke, W.; Yarkony, D. R.; Koppel, H. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy; World Scientific: Hackensack, NJ, 2003.
17. Baer, M.; Billing, G. D. The role of degenerate states in chemistry Adv. Chem. Phys. 2002, 124, 39-142
18. Bhattacharya, A.; Guo, Y. Q.; Bernstein, E. R. Experimental and theoretical exploration of the initial steps in the decomposition of a model nitramine energetic material: Dimethylnitramine J. Phys. Chem. A 2009, 113, 811-823
19. Guo, Y. Q.; Bhattacharya, A.; Bernstein, E. R. Excited electronic state decomposition of furazan based energetic materials: 3,3′-Diamino-4, 4′-azoxyfurazan and its model system, diaminofurazan and furazan J. Chem. Phys. 2008, 128 034303
20. Bhattacharya, A.; Guo, Y. Q.; Bernstein, E. R. Unimolecular decomposition of tetrazine-N-oxide based high nitrogen content energetic materials from excited electronic states J. Chem. Phys. 2009, 131 194304
21. Guo, Y. Q.; Greenfield, M.; Bernstein, E. R. Decomposition of nitramine energetic materials in excited states: RDX and HMX J. Chem. Phys. 2005, 122 244310
22. Greenfield, M.; Guo, Y. Q.; Bernstein, E. R. Ultrafast photodissociation dynamics of HMX and RDX from their excited electronic states via femtosecond laser pump-probe techniques Chem. Phys. Lett. 2006, 430, 277-281
23. Guo, Y. Q.; Greenfield, M.; Bernstein, E. R. On the excited electronic state dissociation of nitramine energetic materials and model systems J. Chem. Phys. 2007, 127 154301
24. McQuaid, M. J.; Miziolek, A. W.; Sausa, R. C.; Merrow, C. N. Dissociation of dimethylnitramine at 248 nm J. Phys. Chem. 1991, 95, 2713-2718
25. Barbatti, M.; Granucci, G.; Persico, M.; Ruckenbauer, M.; Vazdar, M.; Eckert-Maksic, M.; Lischka, H. The on-the-fly surface-hopping program system Newton-X application of ab initio simulation of the nonadiabatic photodynamics of benchmark systems J. Photochem. Photobiol. A: Chem. 2007, 190, 228-240
26. Lan, Z.; Fabiano, E.; Thiel, W. Photoinduced nonadiabatic dynamics of pyrimidine nuclearbases: On-the-fly surface-hopping study with semiemperical methods J. Phys. Chem. B 2009, 113, 3548-3555