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The effect of magnesium atom on 2 ,4 ,6 ,8 ,10 ,12-hexanitro-2 ,4 ,6 ,8 ,10 ,12-hexaazaisowurtizane (HNIW ,CL-20) explosive is considered within the constraints of density functional theory at the level of B 3LYP/6-31 + + G(d ,p) .The Mg atom transfers some electron population to CL-20 and one of the nitro groups linked to 6-membered piperazine ring system (base) is expelled in the prenitrite form .The total Mulliken charges on the NO2 group reveals that the respective nitramine bond in CL-20 is the most susceptible one to impact .The calculated IR and UV-VIS spectra are investigated .The effect of Mg atom on the molecular orbital energies ,especially the HO-MO and LUMO has been discussed .Narrowing of the interfrontier molecular orbital energy gap (Δε) in the com-posite system occurs .Therefore ,the composite system is more susceptible to impact compared to CL-20 .