Calculation of detonation properties of chno explosives using mopac archive files as inputs


  • S. V. Bondarchuk The Bohdan Khmelnytsky National University of Cherkasy


Recently, application of the Kamlet-Jacobs (K-J) empirical scheme for prediction of detonation properties of energetic materials (EMs) was shown as an effective tool for a fast estimation of a pool of the most promising molecular structures for a high-level treatment [1]. The K-J scheme assumes two quantities, solid state enthalpy of formation ΔHf and crystal density dc, are calculated. In this context, semi-empirical method PM7 [2] is very attractive and was recently applied for calculation of the gas-phase ΔHf of EMs.


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Christopher, I. L.; Michalchuk, A. A. L.; Pulham, C. R.; Morrison, C. A. Front. Chem. 2021, 9, 726357.

Stewart, J. J. P. MOPAC2016, Version: 22.097W; Available at






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