By Peter Gray (auth.), Surya N. Bulusu (eds.)
This ebook represents a set of lectures awarded on the NATO complicated research Institute(ASI) on "Chemistry & Physics of the Molecular strategies in lively Materials", held at inn Torre Normanna, Altavilla Milicia, Sicily, Italy, September three to fifteen, 1989. The institute was once attended by means of seventy contributors together with twenty teachers, drawn from 13 nations. the aim of the institute used to be to check the key advert vances made in recent times within the theoretical and experi psychological elements of explosives and propellants. based on the structure of the NATO ASI, it was once prepared to have a comparatively small variety of audio system to provide intensive, re view style lectures emphasizing the elemental learn points of the topic, over a week interval. lots of the audio system gave lectures, each one in way over one hour with addition al time for discussions. The scope of the assembly was once restrict ed to molecular and spectroscopic experiences because the hydro dynamic facets of detonation and numerous functionality crite ria of full of life fabrics are usually lined competently in different foreign conferences. An try out used to be made to have a coherent presentation of varied theoretical, computational and spectroscopic methods to assist a greater realizing of full of life fabrics from a molecular standpoint. The growth already made in those components is such that constitution estate (e. g.
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Melius, R. L. Martin, J. J. P. Stewart, F. W. Bobrowicz, C. M. Rohlfing, L. R. Kahn, D. J. DeFrees, R. Seeger, R. A. Whiteside, D. J. Fox, E. M. Fluder, S. Topiol, and J. A. Pople. Carnegie-Mellon Quantum Chemistry Publishing Unit, Carnegie-Mellon University, Pittsburgh PA 15213. 26C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951). 27J. A. Pople and R. K. Nesbet, J. Chern. Phys. 22, 571 (1954). 28p. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28,213 (1973); M. M. Frand, W. J. Pietro, W. J. Hehre, J.
3), which inversely correlates with the N02 BDE's, is actually correlated with the heats of reaction to form the HONO. HONO formation (which equilibrates with NO, N02, and H20) represents the end of the first stage in the decomposition of energetic materials, whereby the N02 formed in the initial steps of decomposition reacts rapidly with the weakly bond hydrogen atoms from the energetic material in order regain energy lost in the initial bond breaking steps in the decomposition. 2 Concerted Decomposition An alternative decomposition reaction pathway to the those discussed above is a concerted process, in which the activation energy can be considerably lower than any of the individual bonds to be broken.
L. Trevor, and D. M. Golden, Final Report on SRI Project PYU 5787, June 1979 (AD-A039 019). 9T. B. Brill and Y. Oyumi, J. Phys. Chern. 90,6848 (1986) and references therein. lOR. A. Fifer, Proceedings of the 19 th JANNAF Combustion Meeting, Vol. I, p. 311, October 1982, CPIA Publication 366. llS. , John Wiley and Sons, New York (1976). 12C. F. Melius and J. S. Binkley, Twenty-first Symp. , p. 1953, The Comb. Inst. (1986). 48 13C. F. Melius, Proceedings of the 23 rd JANNAF Combustion Meeting, Vol.