LAUSR

Abstract By means of the QCISD(T)/TZVP and G4 quantum-chemical calculation methods, the possibility of the existence of nitrogen molecules having the composition N4, N6, N8 and N10, has been discussed. On the basis of the data obtained, existence of four types of neutral poly-nitrogens with number of atoms from 4 to 8, namely N4 with rectangular and regular tetrahedron shapes, N6 in a form remotely resembling an “open book”, and N8 in a form of cube, has been shown. The values of geometric parameters of molecular structures in each of these compounds have been presented. Also, the key thermodynamic parameters of formation (enthalpy ΔfH0, entropy Sf0, Gibbs’ energy ΔfG0) of these compounds have been calculated. Using this data, the enthalpies and entropies of processes of oxidation of these compounds with molecular oxygen (O2) have been found; it has been noted that all these reactions are exothermic. Based on this fact, it has been concluded that the given neutral poly-nitrogens may be used as combustible materials.