RDX-Aluminum Interaction-A DFT Study

摘要

Within the constraints of density functional theory (UB3LYP/6‐311+ +G(d ,p)) ,RDX/Al and RDX/2Al composites are investigated ,considering various multiplicity states (singlet and triplet states) .Depending on the localization of Al atom(s) in space and multiplicity of the composite systems ,the structure of RDX undergoes various degrees of perturbations .It has been shown that the presence of Al atoms affects the bond lengths ,electron population as well as the HOMO and LUMO energies and the inter frontier molecular orbital energy gap of RDX .All these perturbations are thought to affect ballistic properties of the ex‐plosive molecule RDX .