Compounds containing multi nitrogen atom have great potential as the so-called ＂high-energy density materials＂（HEDMs）.Due to the explosive nature

a HEDM usually has great difficulty in laboratory synthesis and characterization.In the present work

a new high energetic compounds were synthesized using HNC（F） Cl and Na N3 at density functional method（DFT-B3 LYP/6-311 ＋ G（3df

2p）） computationally.The geometrical structures and potential energy surfaces were investigated for intermediate synthetic compound HNC（F） N3 and final compound HNC（N3）2

for which the kinetic stabilities of them were determined.The lowest dissociational barrier was 34.3 kcal·mol^-1 and 34.6 kcal·mol^-1 for HNC（F） N3 and HNC（N3）2

respectively

and higher than OC（N3）2（33.9 kcal·mol^-1）

which has been synthesized in lab.The suitable high of the barrier towards to dissociation together with the high energy released（125 kcal·mol^-1） during its dissociated completely imply that HNC（N3）2will be a exciting candidate for HEDM.