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Ab Initio Study of Electronic Structure of RDX Molecular Crystal

Published online by Cambridge University Press:  15 February 2011

Guang Gao ,
Ravindra Pandey  and
A. Barry Kunz
Guang Gao
Affiliation:
Current address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Ravindra Pandey
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931
A. Barry Kunz
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931
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Abstract

An embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 296: Symposium Y – Structure and Properties of Energetic Materials , 1992 , 149
Copyright
Copyright © Materials Research Society 1993

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