Energetic Materials by John R. Sabin (Eds.)

By John R. Sabin (Eds.)

Advances in Quantum Chemistry provides surveys of present subject matters during this quickly constructing box that has emerged on the go element of the traditionally proven components of arithmetic, physics, chemistry, and biology. It gains certain studies written by way of prime foreign researchers. This quantity makes a speciality of the theory of heavy ion physics in medicine.

This quantity provides a chain of articles pertaining to present vital issues in quantum chemistry. The invited articles are written via the easiest humans within the field.

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Introduction 2. 1 Conical intersections 3. 5 Imidazoles: Mono- and dinitro 4. , that are reactive on an ultrafast (<100 fs) timescale. In this review, we present the nonadiabatic theory that describes such species kinetics and dynamics that initiate, drive, and sustain the decomposition of energetic materials. The quantum mechanical theory that models this behavior is discussed in detail with regard to the excitation of energetic and nonenergetic model systems. The multireference approach taken can distinguish similar energetic and nonenergetic molecules with respect to their decomposition behavior and generation of an initial product fragment.

The energy gradient is the derivative of the EONIOM expression with 50 Elliot R. Bernstein respect to the reaction coordinate, and optimization is performed on the total individual PES gradients, for each PES. The details for the calculations and the comparison between RDX and DMNA under these calculational approaches are discussed in Ref. 66. What we conclude from these energy release studies for DMNA and RDX is the following: DMNA undergoes a nitro-nitrite isomerization on its S1 PES and generates an NO product that is vibrationally cold and rotationally hot; RDX undergoes a nitro-nitrite isomerization on its S0 PES and generates an NO product that is vibrationally hot and rotationally cold.

Kamlet, M. J. Energies and Volumes of Activation for Condensed Detonating Explosives. J. Chem. Phys. 1982, 77, 5858–5859. 90. Murray, J. ; Politzer, P. The Electrostatic Potential: An Overview. WIREs Comp. Mol. Sci. 2011, 1, 153–163. 91. Stewart, R. F. On the Mapping of Electrostatic Properties from Bragg Diffraction Data. Chem. Phys. Lett. 1979, 65, 335–342. 92. ; Truhlar, D. G. ; Chemical Applications of Atomic and Molecular Electrostatic Potentials; Plenum Press New York, 1981. 93. Klein, C.

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