Charge density studies of energetic material: RDX

  • David Stephen A Department of Physics, Hindusthan Institute of Technology, Coimbatore 641032, India.
  • Asthana S.N High Energy Material Research Laboratory, DRDO, Sutarwadi, Pune-411 021, India.
  • Rajesh. B. Pawar High Energy Material Research Laboratory, DRDO, Sutarwadi, Pune-411 021, India
  • Kumuradhas P Department of Physics, Periyar University, Salem-636 011, India.
Keywords: RDX, Isosurface, Crystal

Abstract

Experimental charge density study has been carried out for Cyclotrimethylene-trinitramine (space group Pbca), an explosive material from a low temperature X-ray diffraction experiment. The electron density was modeled using the Hansen-Coppens multipole model and refined to R=0.032 for 6226 unique observed reflections. The electron density, laplacian and electrostatic potential distributions are reported and discussed, especially, the properties of the bond (3,-1) critical points, which are thought to play a key role in the decomposition of the molecule. From the bond topological analysis of all the bonds, it is observed that the N–N bond is the weakest. The dominating nature of the oxygen atoms was clearly well understood from isosurface electrostatic potential of isolated and symmetrically sitting molecules in the crystal.

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Published
2020-05-26
How to Cite
A, D. S., S.N, A., Rajesh. B. Pawar, & P, K. (2020). Charge density studies of energetic material: RDX. Frontiers in Advanced Materials Research, 2(1), 1-14. https://doi.org/10.34256/famr2011



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