Geometry conformations of six azotetrazolate nonmetallic salts such as guanidinium azotetrazolate (GZT) etc. were optimized by density functional theory (DFT) at the level of B3LYP/6-31G. Molecular structure parameters such as the energy of lowest unoccupied molecular orbital (E_LUMO), the energy of highest occupied molecular orbital (E_HOMO) and the atom charge of six azotetrazolate nonmetallic salts were calculated. Relationships between the impact sensitivity and those molecular structure parameters or thermodecomposition parameters were investigated. Results showed that the impact sensitivity had good relationships with parameters such as oxygen balance, thermodecomposition temperature, thermodecomposition activation energy or net atom charge on substituted groups in cation. More precisely, the impact sensitivities decrease with the decrease in oxygen balance or increase with the decrease in the thermodecomposition temperature or activation energy or the net atom charge on substituted groups.

Key words: molecular structure parameters, thermodecomposition parameters, B3LYP, impact sensitivity, azotetrazolate nonmetallic salts